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614-83-5 molecular structure
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N-(2-bromo-4-methylphenyl)acetamide

ChemBase ID: 88890
Molecular Formular: C9H10BrNO
Molecular Mass: 228.0858
Monoisotopic Mass: 226.99457595
SMILES and InChIs

SMILES:
N(c1c(cc(cc1)C)Br)C(=O)C
Canonical SMILES:
CC(=O)Nc1ccc(cc1Br)C
InChI:
InChI=1S/C9H10BrNO/c1-6-3-4-9(8(10)5-6)11-7(2)12/h3-5H,1-2H3,(H,11,12)
InChIKey:
UUDGTWKIIUEVJD-UHFFFAOYSA-N

Cite this record

CBID:88890 http://www.chembase.cn/molecule-88890.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2-bromo-4-methylphenyl)acetamide
IUPAC Traditional name
N-(2-bromo-4-methylphenyl)acetamide
Synonyms
2'-Bromo-4'-methylacetanilide
2-Bromo-4-methylacetanilide
2′-Bromo-4′-methylacetanilide
2-BROMO-4-METHYLACETANILIDE
2'-Bromo-4'-methylacetanilide
2-溴-4-甲基乙酰苯胺
2′-溴-4′-甲基乙酰苯胺
2'-溴-4'-甲基乙酰苯胺
CAS Number
614-83-5
EC Number
000-000-0
MDL Number
MFCD00017781
Beilstein Number
2691019
PubChem SID
24878771
162075787
PubChem CID
69200

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.322706  H Acceptors
H Donor LogD (pH = 5.5) 2.4931302 
LogD (pH = 7.4) 2.4931297  Log P 2.4931302 
Molar Refractivity 53.585 cm3 Polarizability 19.78397 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
117-119°C expand Show data source
118-121 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3CONHC6H3(Br)CH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05209715 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 544523 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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