4-bromo-3-methylbenzamide

• ChemBase ID: 87556
• Molecular Formular: C8H8BrNO
• Molecular Mass: 214.05922
• Monoisotopic Mass: 212.97892588
• SMILES: NC(=O)c1cc(c(cc1)Br)C
• Canonical SMILES: NC(=O)c1ccc(c(c1)C)Br
• InChI: InChI=1S/C8H8BrNO/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H3,(H2,10,11)
• InChIKey: ZPFPOZMNEKPBIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-methylbenzamide
• IUPAC Traditional name: 4-bromo-3-methylbenzamide
• Synonyms: 4-Bromo-3-methylbenzamide; 4-Bromo-3-methylbenzamide; 4-溴-3-甲基苯甲酰胺

Database IDs

• CAS Number: 170229-98-8
• EC Number: 000-000-0
• MDL Number: MFCD00672914
• Beilstein Number: 868074
• PubChem SID: 162074596
• PubChem CID: 7020869

CALCULATED PROPERTIES

• Acid pKa: 14.433588
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1060596
• LogD (pH = 7.4): 2.1060603
• Log P: 2.10606
• Molar Refractivity: 47.8004 cm^3
• Polarizability: 17.782434 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177-182°C

Safety Information

• Storage Warning: Harmful
• TSCA Listed: 否

Product Information

• Purity: 99%