N-(4-bromo-3-methylphenyl)acetamide

• ChemBase ID: 88898
• Molecular Formular: C9H10BrNO
• Molecular Mass: 228.0858
• Monoisotopic Mass: 226.99457595
• SMILES: N(c1cc(c(cc1)Br)C)C(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C)Br
• InChI: InChI=1S/C9H10BrNO/c1-6-5-8(11-7(2)12)3-4-9(6)10/h3-5H,1-2H3,(H,11,12)
• InChIKey: BYZHUFNLXFFINU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromo-3-methylphenyl)acetamide
• IUPAC Traditional name: 3-methyl-4-bromoacetanilide
• Synonyms: 4'-Bromo-3'-methylacetanilide; 4'-Bromo-3'-methylacetanilide; N-(4-BroMo-3-Methylphenyl)acetaMide; 4-溴-3-甲基乙酰苯胺

Database IDs

• CAS Number: 90914-81-1
• MDL Number: MFCD00040822
• PubChem SID: 162075795
• PubChem CID: 738336

CALCULATED PROPERTIES

• Acid pKa: 14.328865
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4931302
• LogD (pH = 7.4): 2.4931302
• Log P: 2.4931302
• Molar Refractivity: 53.585 cm^3
• Polarizability: 19.780918 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-104°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%; 98%