622-95-7|4-Chlorobenzyl bromide|4-Chlorobenzyl bromide 98%|alpha-Bromo-4-chloroto...

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1-(bromomethyl)-4-chlorobenzene: ChemBase ID: 92101; Molecular Formular: C7H6BrCl; Molecular Mass: 205.47954; Monoisotopic Mass: 203.93413987
SMILES and InChIs

SMILES:
BrCc1ccc(cc1)Cl
Canonical SMILES:
BrCc1ccc(cc1)Cl
InChI:
InChI=1S/C7H6BrCl/c8-5-6-1-3-7(9)4-2-6/h1-4H,5H2
InChIKey:
KQNBRMUBPRGXSL-UHFFFAOYSA-N
Cite this record CBID:92101 http://www.chembase.cn/molecule-92101.html

NAMES AND DATABASE IDS

Names Database IDs

IUPAC name

1-(bromomethyl)-4-chlorobenzene

IUPAC Traditional name

1-(bromomethyl)-4-chlorobenzene

Synonyms

4-Chlorobenzyl bromide

alpha-Bromo-4-chlorotoluene

4-Chlorobenzyl bromide 98%

4-Chlorobenzyl bromide

4-氯溴苄

4-氯苄溴

CAS Number

622-95-7

EC Number

210-760-7

MDL Number

MFCD00040714

Beilstein Number

606497

PubChem SID

162078799

24879785

PubChem CID

69329

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

Data Source	Data ID
Sigma Aldrich	558958
Alfa Aesar	B22858
Apollo Scientific	OR8476
A&J Pharmtech	AJA-O38630
PubChem	69329
Chemik	CHB00111

Data Source

Data ID

Price

Sigma Aldrich

558958

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Alfa Aesar

B22858

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Apollo Scientific

OR8476

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A&J Pharmtech

AJA-O38630

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Chemik

CHB00111

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Data Source	Data ID
PubChem	69329

CALCULATED PROPERTIES

JChem

H Acceptors	0	H Donor	0
LogD (pH = 5.5)	3.3500278	LogD (pH = 7.4)	3.3500278
Log P	3.3500278	Molar Refractivity	43.7132 cm³
Polarizability	16.774954 Å³	Polar Surface Area	0.0 Å²
Rotatable Bonds	1	Lipinski's Rule of Five	true

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)

Melting Point

46-51°C	Show data source Alfa Aesar - B22858
46-52°C	Show data source Apollo Scientific Ltd - OR8476
48-52 °C(lit.)	Show data source Sigma Aldrich - 558958

Boiling Point

107-108°C/8mm	Show data source Apollo Scientific Ltd - OR8476
107-108°C/8mm	Show data source Alfa Aesar - B22858

Storage Warning

Corrosive/Lachrymatory/Light Sensitive/Moisture Sensitive/Store under Argon

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European Hazard Symbols

Corrosive (C)

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UN Number

1759	Show data source Sigma Aldrich - 558958
UN3261	Show data source Alfa Aesar - B22858

MSDS Link

Download

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German water hazard class

3	Show data source Sigma Aldrich - 558958

Hazard Class

8	Show data source Sigma Aldrich - 558958 Alfa Aesar - B22858

Packing Group

2	Show data source Sigma Aldrich - 558958
II	Show data source Alfa Aesar - B22858

Risk Statements

34	Show data source Sigma Aldrich - 558958 Alfa Aesar - B22858

Safety Statements

26-36/37/39-45

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TSCA Listed

否	Show data source Alfa Aesar - B22858

GHS Pictograms

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GHS Signal Word

Danger

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GHS Hazard statements

H314	Show data source Sigma Aldrich - 558958
H314-H318	Show data source Alfa Aesar - B22858

GHS Precautionary statements

P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A	Show data source Alfa Aesar - B22858
P280-P305 + P351 + P338-P310	Show data source Sigma Aldrich - 558958

Personal Protective Equipment

Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

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RID/ADR

UN 1759 8/PG 2

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Purity

97%	Show data source Sigma Aldrich - 558958
98%	Show data source A&J Pharmtech Co. Ltd. - AJA-O38630
98+%	Show data source Alfa Aesar - B22858

Linear Formula

ClC6H4CH2Br

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DETAILS

Sigma Aldrich

Sigma Aldrich - 558958

Packaging
25, 100 g in glass bottle

REFERENCES

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PATENTS

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INTERNET

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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

1-(bromomethyl)-4-chlorobenzene

SMILES and InChIs

Cite this record

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

DATA SOURCES

DATA SOURCES

CALCULATED PROPERTIES

CALCULATED PROPERTIES

PROPERTIES

PROPERTIES

DETAILS

DETAILS

REFERENCES

REFERENCES

PATENTS

PATENTS

INTERNET

INTERNET