Chembase list of 866358 unique molecular structures

2-[(4-methoxy-3-nitrophenyl)methanesulfonyl]acetic acid

$$$$ Data

M. F.

C10H11NO7S

Suppliers	Catalog Number
Chemik	CHB85542

Database	Data ID
PubChem	40427067

M. W.

289.26184

CAS

592542-51-3

Similarity

N/A

ID: 180052

2-bromo-3,4,5-trifluoro-1-nitrobenzene

$$$$ Data

M. F.

C6HBrF3NO2

Suppliers	Catalog Number
Chemik	CHB85642
Bide Pharmatech	BD217284

Database	Data ID
PubChem	29919250

M. W.

255.9768496

CAS

1020718-01-7

Similarity

N/A

ID: 180053

1,2-dichloro-4-methyl-5-nitrobenzene

$$$$ Data

M. F.

C7H5Cl2NO2

Suppliers	Catalog Number
Chemik	CHB85772
Enamine	EN300-28997
Bide Pharmatech	BD4337

Database	Data ID
PubChem	343795

M. W.

206.0261

CAS

7494-45-3

Similarity

N/A

ID: 180054

1,4-dinitro-2-(trifluoromethyl)benzene

$$$$ Data

M. F.

C7H3F3N2O4

Suppliers	Catalog Number
Chemik	CHB85842

Database	Data ID
PubChem	53484253

M. W.

236.1049296

CAS

870083-04-8

Similarity

N/A

ID: 180055

1-bromo-2-chloro-4-(trifluoromethoxy)benzene

$$$$ Data

M. F.

C7H3BrClF3O

Suppliers	Catalog Number
Chemik	CHB85882

Database	Data ID
PubChem	53414034

M. W.

275.4503296

CAS

892845-59-9

Similarity

N/A

ID: 180056

4-chloro-2-(trifluoromethyl)benzamide

$$$$ Data

M. F.

C8H5ClF3NO

Suppliers	Catalog Number
Chemik	CHB86042

Database	Data ID
PubChem	3847065

M. W.

223.5796096

CAS

886496-79-3

Similarity

N/A

ID: 180057

methyl (2Z)-3-amino-4,4,4-trifluorobut-2-enoate

$$$$ Data

M. F.

C5H6F3NO2

Suppliers	Catalog Number
Chemik	CHB86142

Database	Data ID
PubChem	9989634

M. W.

169.1018496

CAS

107638-19-7

Similarity

N/A

ID: 180058

(2R)-3,3,3-trifluoro-2-(phenylamino)propanoic acid

$$$$ Data

M. F.

C9H8F3NO2

Suppliers	Catalog Number
Chemik	CHB86092

Database	Data ID
PubChem	53484254

M. W.

219.1605296

CAS

240490-00-0

Similarity

N/A

ID: 180059

2-bromo-4-fluoro-N-methylbenzamide

$$$$ Data

M. F.

C8H7BrFNO

Suppliers	Catalog Number
Chemik	CHB86242

Database	Data ID
PubChem	17403024

M. W.

232.0496832

CAS

923138-87-8

Similarity

N/A

ID: 180060

2-[2-(chloromethyl)phenyl]acetic acid

$$$$ Data

M. F.

C9H9ClO2

Suppliers	Catalog Number
Chemik	CHB15621

Database	Data ID
PubChem	9815441

M. W.

184.61956

CAS

95335-46-9

Similarity

N/A

ID: 180061

methyl 2-fluoro-3-(trifluoromethyl)benzoate

$$$$ Data

M. F.

C9H6F4O2

Suppliers	Catalog Number
Chemik	CHB85694

Database	Data ID
PubChem	18925654

M. W.

222.1363528

CAS

178748-05-5

Similarity

N/A

ID: 180062

5-bromo-2-(trifluoromethoxy)benzaldehyde

$$$$ Data

M. F.

C8H4BrF3O2

Suppliers	Catalog Number
Alfa Aesar	H31751
Chemik	CHB19221
Bide Pharmatech	BD215927

Database	Data ID
PubChem	26599201

M. W.

269.0153696

CAS

923281-52-1

Similarity

N/A

ID: 180063

4-(benzyloxy)-2-methylbenzaldehyde

$$$$ Data

M. F.

C15H14O2

Suppliers	Catalog Number
Chemik	CHB19231
A&J Pharmtech	AJA-O15782

Database	Data ID
PubChem	2759806

M. W.

226.27046

CAS

101093-56-5

Similarity

N/A

ID: 180064

2-(hydroxymethyl)benzonitrile

$$$$ Data

M. F.

C8H7NO

Suppliers	Catalog Number
Chemik	CHB27821

Database	Data ID
PubChem	13625334

M. W.

133.14728

CAS

89942-45-0

Similarity

N/A

ID: 180065

2-(bromomethyl)-3-chlorobenzonitrile

$$$$ Data

M. F.

C8H5BrClN

Suppliers	Catalog Number
Chemik	CHB27931

Database	Data ID
PubChem	14980510

M. W.

230.489

CAS

77533-18-7

Similarity

N/A

ID: 180066

2-(bromomethyl)-3-fluorobenzonitrile

$$$$ Data

M. F.

C8H5BrFN

Suppliers	Catalog Number
Chemik	CHB27981

Database	Data ID
PubChem	23071018

M. W.

214.0344032

CAS

635723-84-1

Similarity

N/A

ID: 180067

3-fluoro-5-(trichloromethyl)benzonitrile

$$$$ Data

M. F.

C8H3Cl3FN

Suppliers	Catalog Number
Chemik	CHB27991

Database	Data ID
PubChem	51051612

M. W.

238.4735232

CAS

Similarity

N/A

ID: 180068

4-chloro-2,5-difluorobenzonitrile

$$$$ Data

M. F.

C7H2ClF2N

Suppliers	Catalog Number
Chemik	CHB28051

Database	Data ID
PubChem	11275302

M. W.

173.5472864

CAS

135748-35-5

Similarity

N/A

ID: 180069

2-fluoro-5-methylbenzoyl chloride

$$$$ Data

M. F.

C8H6ClFO

Suppliers	Catalog Number
Alfa Aesar	H26093
Chemik	CHB48911

Database	Data ID
PubChem	7018048

M. W.

172.5840432

CAS

21900-39-0

Similarity

N/A

ID: 180070

2-chloro-4-nitro-1-(trifluoromethoxy)benzene

$$$$ Data

M. F.

C7H3ClF3NO3

Suppliers	Catalog Number
Chemik	CHB54641

Database	Data ID
PubChem	15528754

M. W.

241.5518296

CAS

158579-81-8

Similarity

N/A

ID: 180071

1-bromo-4-chloro-2-iodobenzene

$$$$ Data

M. F.

C6H3BrClI

Suppliers	Catalog Number
Chemik	CHB54761
Bide Pharmatech	BD57469
A&J Pharmtech	AJA-O4957

Database	Data ID
PubChem	51000072

M. W.

317.34949

CAS

148836-41-3

Similarity

N/A

ID: 180072

1-bromo-2-chloro-3,5-difluorobenzene

$$$$ Data

M. F.

C6H2BrClF2

Suppliers	Catalog Number
Chemik	CHB54841

Database	Data ID
PubChem	53420316

M. W.

227.4338864

CAS

187929-82-4

Similarity

N/A

ID: 180073

1-bromo-2-iodo-4-(trifluoromethoxy)benzene

$$$$ Data

M. F.

C7H3BrF3IO

Suppliers	Catalog Number
Chemik	CHB54871
A&J Pharmtech	AJA-O477

Database	Data ID
PubChem	53216836

M. W.

366.9017996

CAS

1121586-26-2

Similarity

N/A

ID: 180074

5-bromo-1,3-diethyl-2-iodobenzene

$$$$ Data

M. F.

C10H12BrI

Suppliers	Catalog Number
Chemik	CHB54891

Database	Data ID
PubChem	44891101

M. W.

339.01075

CAS

942475-12-9

Similarity

N/A

ID: 180075

1-(tert-butoxy)-4-methylbenzene

$$$$ Data

M. F.

C11H16O

Suppliers	Catalog Number
Chemik	CHB55011

Database	Data ID
PubChem	139926

M. W.

164.24414

CAS

15359-98-5

Similarity

N/A

ID: 180076

(2-chloro-3-fluorophenyl)methanamine

$$$$ Data

M. F.

C7H7ClFN

Suppliers	Catalog Number
Chemik	CHB58291
Bide Pharmatech	BD231698

Database	Data ID
PubChem	50998690

M. W.

159.5885832

CAS

72235-54-2

Similarity

N/A

ID: 180077

2-(aminomethyl)-4-fluoroaniline

$$$$ Data

M. F.

C7H9FN2

Suppliers	Catalog Number
Chemik	CHB58171
A&J Pharmtech	AJA-O30725

Database	Data ID
PubChem	45116710

M. W.

140.1581632

CAS

771572-99-7

Similarity

N/A

ID: 180078

2-[3-(trifluoromethyl)phenyl]ethan-1-amine

$$$$ Data

M. F.

C9H10F3N

Suppliers	Catalog Number
Chemik	CHB62261

Database	Data ID
PubChem	104223

M. W.

189.1776096

CAS

52516-30-0

Similarity

N/A

ID: 180079

(1R)-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid

$$$$ Data

M. F.

C11H12O2

Suppliers	Catalog Number
Alfa Aesar	H27673
Chemik	CHB62271

Database	Data ID
PubChem	12598147

M. W.

176.21178

CAS

23357-47-3

Similarity

N/A

ID: 180080

2-(2,5-dichlorophenyl)ethan-1-amine

$$$$ Data

M. F.

C8H9Cl2N

Suppliers	Catalog Number
Chemik	CHB62281

Database	Data ID
PubChem	51051592

M. W.

190.06976

CAS

56133-86-9

Similarity

N/A

ID: 180081

2-(2,5-dichlorophenyl)ethan-1-ol

$$$$ Data

M. F.

C8H8Cl2O

Suppliers	Catalog Number
Chemik	CHB63131

Database	Data ID
PubChem	13480204

M. W.

191.05452

CAS

1875-87-2

Similarity

N/A

ID: 180082

(2-fluoro-5-methylphenyl)methanol

$$$$ Data

M. F.

C8H9FO

Suppliers	Catalog Number
Chemik	CHB63211

Database	Data ID
PubChem	12407611

M. W.

140.1548632

CAS

64977-30-6

Similarity

N/A

ID: 180083

(2-bromo-5-tert-butylphenyl)methanol

$$$$ Data

M. F.

C11H15BrO

Suppliers	Catalog Number
Chemik	CHB63231

Database	Data ID
PubChem	66545375

M. W.

243.1402

CAS

875664-30-5

Similarity

N/A

ID: 180084

(4-fluoro-2-methylphenyl)methanol

$$$$ Data

M. F.

C8H9FO

Suppliers	Catalog Number
Alfa Aesar	H32364
Chemik	CHB63241

Database	Data ID
PubChem	3872017

M. W.

140.1548632

CAS

80141-91-9

Similarity

N/A

ID: 180085

3,5-dibromobenzene-1-sulfonyl chloride

$$$$ Data

M. F.

C6H3Br2ClO2S

Suppliers	Catalog Number
Chemik	CHB66471
Bide Pharmatech	BD222345
A&J Pharmtech	AJA-O127

Database	Data ID
PubChem	21482746

M. W.

334.41282

CAS

39213-20-2

Similarity

N/A

ID: 180086

1,4-dibromo-2-isothiocyanatobenzene

$$$$ Data

M. F.

C7H3Br2NS

Suppliers	Catalog Number
Chemik	CHB69141

Database	Data ID
PubChem	2758046

M. W.

292.97842

CAS

98041-67-9

Similarity

N/A

ID: 180087

1-(4-amino-3-fluorophenyl)ethan-1-one

$$$$ Data

M. F.

C8H8FNO

Suppliers	Catalog Number
Chemik	CHB71641
Bide Pharmatech	BD231684
A&J Pharmtech	AJA-O1453

Database	Data ID
PubChem	3018463

M. W.

153.1536232

CAS

73792-22-0

Similarity

N/A

ID: 180088

1-(4-chloro-3-fluorophenyl)ethan-1-one

$$$$ Data

M. F.

C8H6ClFO

Suppliers	Catalog Number
Alfa Aesar	H26373
Chemik	CHB71651
Enamine	EN300-119296

Database	Data ID
PubChem	3822077

M. W.

172.5840432

CAS

151945-84-5

Similarity

N/A

ID: 180089

1-(2-bromo-3-fluorophenyl)ethan-1-one

$$$$ Data

M. F.

C8H6BrFO

Suppliers	Catalog Number
Chemik	CHB71671

Database	Data ID
PubChem	10900066

M. W.

217.0350432

CAS

53631-18-8

Similarity

N/A

ID: 180090

1-(5-fluoro-2-methylphenyl)ethan-1-one

$$$$ Data

M. F.

C9H9FO

Suppliers	Catalog Number
Alfa Aesar	H26819
Chemik	CHB71711

Database	Data ID
PubChem	15335420

M. W.

152.1655632

CAS

29427-49-4

Similarity

N/A

ID: 180091

2,4-difluoro-5-nitroaniline

$$$$ Data

M. F.

C6H4F2N2O2

Suppliers	Catalog Number
Chemik	CHB80551
Enamine	EN300-27289

Database	Data ID
PubChem	2758312

M. W.

174.1049664

CAS

123344-02-5

Similarity

N/A

ID: 180092

3-chloro-2,6-dimethylaniline

$$$$ Data

M. F.

C8H10ClN

Suppliers	Catalog Number
Alfa Aesar	B22232
Chemik	CHB80591

Database	Data ID
PubChem	7023016

M. W.

155.6247

CAS

26829-77-6

Similarity

N/A

ID: 180093

4-bromo-3,5-bis(trifluoromethyl)aniline

$$$$ Data

M. F.

C8H4BrF6N

Suppliers	Catalog Number
Chemik	CHB80631
A&J Pharmtech	AJA-O3040

Database	Data ID
PubChem	7018041

M. W.

308.0184792

CAS

268733-18-2

Similarity

N/A

ID: 180094

4,5-dinitrobenzene-1,2-diamine

$$$$ Data

M. F.

C6H6N4O4

Suppliers	Catalog Number
Chemik	CHB80671

Database	Data ID
PubChem	4441903

M. W.

198.13624

CAS

32690-28-1

Similarity

N/A

ID: 180095

3-bromo-5-fluoro-4-methylaniline

$$$$ Data

M. F.

C7H7BrFN

Suppliers	Catalog Number
Chemik	CHB80721

Database	Data ID
PubChem	53484256

M. W.

204.0395832

CAS

207110-35-8

Similarity

N/A

ID: 180096

4-chloro-2-fluoro-5-nitroaniline

$$$$ Data

M. F.

C6H4ClFN2O2

Suppliers	Catalog Number
Chemik	CHB80731

Database	Data ID
PubChem	13753061

M. W.

190.5595632

CAS

86988-02-5

Similarity

N/A

ID: 180097

2-bromo-5-methylphenol

$$$$ Data

M. F.

C7H7BrO

Suppliers	Catalog Number
Chemik	CHB83861
Bide Pharmatech	BD232300
A&J Pharmtech	AJA-O10187

Database	Data ID
PubChem	228638

M. W.

187.03388

CAS

14847-51-9

Similarity

N/A

ID: 180098

2,3-dimethylcyclohexa-2,5-diene-1,4-dione

$$$$ Data

M. F.

C8H8O2

Suppliers	Catalog Number
Chemik	CHB83951

Database	Data ID
PubChem	10688

M. W.

136.14792

CAS

526-86-3

Similarity

N/A

ID: 180099

3,5-dimethyl-4-nitrophenol

$$$$ Data

M. F.

C8H9NO3

Suppliers	Catalog Number
Chemik	CHB83961

Database	Data ID
PubChem	138466

M. W.

167.16196

CAS

5344-97-8

Similarity

N/A

ID: 180100

2,5-dimethyl-4-nitrophenol

$$$$ Data

M. F.

C8H9NO3

Suppliers	Catalog Number
Chemik	CHB83971
Enamine	EN300-29385

Database	Data ID
PubChem	282110

M. W.

167.16196

CAS

3139-05-7

Similarity

N/A

Part I: Carbon
- I.1: Carbon-Carbon Bonds
- I.1.1 Alkanes
- Primary carbon
- Secondary carbon
- Tertiary carbon
- Quaternary carbon
- I.1.2 C-C double and Triple Bonds
- Alkene
- Alkyne
- Allene
- I.2: One Carbon-Hetero Bond
- I.2.1 Alkyl Halogenides
- Alkylchloride
- Alkylfluoride
- Alkylbromide
- Alkyliodide
- I.2.2 Alcohols and Ethers
- Alcohol
- Primary alcohol
- Secondary alcohol
- Tertiary alcohol
- Dialkylether
- Dialkylthioether
- Alkylarylether
- Diarylether
- Alkylarylthioether
- Diarylthioether
- Oxonium
- I.2.3 Amines
- Amine
- Primary aliphatic amine
- Secondary aliphatic amine
- Tertiary aliphatic amine
- Quaternary aliphatic ammonium
- Primary aromatic amine
- Secondary aromatic amine
- Tertiary aromatic amine
- Quaternary aromatic ammonium
- Secondary mixed amine
- Tertiary mixed amine
- Quaternary mixed ammonium
- Ammonium
- I.2.4 Others
- Alkylthiol
- Dialkylthioether
- Alkylarylthioether
- Disulfide
- 1,2-Aminoalcohol
- 1,2-Diol
- 1,1-Diol
- Hydroperoxide
- Peroxo
- Organolithium compounds
- Organomagnesium compounds
- Organometallic compounds
- I.3: Two Carbon-Hetero Bonds (Carbonyl and Derivatives)
- I.3.1 Double Bond to Hetero
- Aldehyde
- Ketone
- Thioaldehyde
- Thioketone
- Imine
- Immonium
- Oxime
- Oximether
- I.3.2. Two Single Bonds to Hetero
- Acetal
- Hemiacetal
- Aminal
- Hemiaminal
- Thioacetal
- Thiohemiacetal
- Halogen acetal like
- Acetal like
- Halogenmethylen ester and similar
- NOS methylen ester and similar
- Hetero methylen ester and similar
- Cyanhydrine
- I.3.3 Single Bond to Hetero, C=C Double Bond (Enols and Similar)
- Chloroalkene
- Fluoroalkene
- Bromoalkene
- Iodoalkene
- Enol
- Endiol
- Enolether
- Enolester
- Enamine
- Thioenol
- Thioenolether
- I.4: Three Carbon-Hetero Bonds (Carboxyl and Derivatives)
- Acylchloride
- Acylfluoride
- Acylbromide
- Acyliodide
- Acylhalide
- Carboxylic acid
- Carboxylic ester
- Lactone
- Carboxylic anhydride
- Carboxylic acid derivative
- Carbothioic acid
- Carbothioic S ester
- Carbothioic S lactone
- Carbothioic O ester
- Carbothioic O lactone
- Carbothioic halide
- Carbodithioic acid
- Carbodithioic ester
- Carbodithiolactone
- Amide
- Primary amide
- Secondary amide
- Tertiary amide
- Lactam
- Alkyl imide
- N hetero imide
- Imide acidic
- Thioamide
- Thiolactam
- Oximester
- Amidine
- Hydroxamic acid
- Hydroxamic acid ester
- Imidoacid
- Imidoacid cyclic
- Imidoester
- Imidolactone
- Imidothioacid
- Imidothioacid cyclic
- Imidothioester
- Imidothiolactone
- Amidine
- Imidolactam
- Imidoylhalide
- Imidoylhalide cyclic
- Amidrazone
- Alpha aminoacid
- Alpha hydroxyacid
- Peptide middle
- Peptide C term
- Peptide N term
- Carboxylic orthoester
- Ketene
- Ketenacetal
- Nitrile
- Isonitrile
- Vinylogous carbonyl or carboxyl derivative
- Vinylogous acid
- Vinylogous ester
- Vinylogous amide
- Vinylogous halide
- I.5: Four Carbon-Hetero Bonds (Carbonic Acid and Derivatives)
- Carbonic acid dieester
- Carbonic acid esterhalide
- Carbonic acid monoester
- Carbonic acid derivatives
- Thiocarbonic acid dieester
- Thiocarbonic acid esterhalide
- Thiocarbonic acid monoester
- Urea
- Thiourea
- Isourea
- Isothiourea
- Guanidine
- Carbaminic acid
- Urethan(Carbamate ester)
- Biuret
- Semicarbazide
- Carbazide
- Semicarbazone
- Carbazone
- Thiosemicarbazide
- Thiocarbazide
- Thiosemicarbazone
- Thiocarbazone
- Isocyanate
- Cyanate
- Isothiocyanate
- Thiocyanate
- Carbodiimide
- Orthocarbonic derivatives
- I.6 Aromatics
- Phenol
- 1,2-Diphenol
- Arylchloride
- Arylfluoride
- Arylbromide
- Aryliodide
- Arylthiol
- Iminoarene
- Oxoarene
- Thioarene
- Hetero N basic H
- Hetero N basic no H
- Hetero N nonbasic
- Hetero O
- Hetero S
- Heteroaromatic
Part II: N, S, P, Si, B
- II.1 Nitrogen
- Nitrite
- Thionitrite
- Nitrate
- Nitro
- Nitroso
- Azide
- Acylazide
- Diazo
- Diazonium
- Nitrosamine
- Nitrosamide
- N-Oxide
- Hydrazine
- Hydrazone
- Hydroxylamine
- II.2 Sulfur
- Sulfon
- Sulfoxide
- Sulfonium
- Sulfuric acid
- Sulfuric monoester
- Sulfuric diester
- Sulfuric monoamide
- Sulfuric diamide
- Sulfuric esteramide
- Sulfuric derivative
- Sulfonic acid
- Sulfonamide
- Sulfonic ester
- Sulfonic halide
- Sulfonic derivative
- Sulfinic acid
- Sulfinic amide
- Sulfinic ester
- Sulfinic halide
- Sulfinic derivative
- Sulfenic acid
- Sulfenic amide
- Sulfenic ester
- Sulfenic halide
- Sulfenic derivative
- II.3 Phosphorous
- Phosphine
- Phosphine oxide
- Phosphonium
- Phosphorylen
- Phosphonic acid
- Phosphonic monoester
- Phosphonic diester
- Phosphonic monoamide
- Phosphonic diamide
- Phosphonic esteramide
- Phosphonic acid derivative
- Phosphoric acid
- Phosphoric monoester
- Phosphoric diester
- Phosphoric triester
- Phosphoric monoamide
- Phosphoric diamide
- Phosphoric triamide
- Phosphoric monoestermonoamide
- Phosphoric diestermonoamide
- Phosphoric monoesterdiamide
- Phosphoric acid derivative
- Phosphinic acid
- Phosphinic ester
- Phosphinic amide
- Phosphinic acid derivative
- Phosphonous acid
- Phosphonous monoester
- Phosphonous diester
- Phosphonous monoamide
- Phosphonous diamide
- Phosphonous esteramide
- Phosphonous derivatives
- Phosphinous acid
- Phosphinous ester
- Phosphinous amide
- Phosphinous derivatives
- II.4 Silicon
- Quart silane
- Non-quart silane
- Silylmonohalide
- Het trialkylsilane
- Dihet dialkylsilane
- Trihet alkylsilane
- Silicic acid derivative
- II.5 Boron
- Trialkylborane
- Boric acid derivatives
- Boronic acid derivative
- Borohydride
- Quaternary boron
Part III: Some Special Patterns
- III.1 Chains
- III.2 Rings
- Aromatic
- Heterocyclic
- Epoxide
- NH aziridine
- Spiro
- Annelated rings
- Bridged rings
- III.3 Sugars and Nucleosides/Nucleotides, Steroids
- Sugar pattern 1
- Sugar pattern 2
- Sugar pattern combi
- Sugar pattern 2 reducing
- Sugar pattern 2 alpha
- Sugar pattern 2 beta
- III.4 Everything else...
- Conjugated double bond
- Conjugated tripple bond
- Cis double bond
- Trans double bond
- Mixed anhydrides
- Halogen on hetero
- Halogen multi subst
- Trifluoromethyl
- C ONS bond
- Charged
- Anion
- Kation
- Salt
- 1,3-Tautomerizable
- 1,5-Tautomerizable
- Rotatable bond
- Michael acceptor
- Dicarbodiazene
- CH-acidic
- CH-acidic strong
- Chiral center specified