N-(4-amino-3-bromophenyl)acetamide

• ChemBase ID: 244954
• Molecular Formular: C8H9BrN2O
• Molecular Mass: 229.07386
• Monoisotopic Mass: 227.98982492
• SMILES: c1(cc(NC(=O)C)ccc1N)Br
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)Br)N
• InChI: InChI=1S/C8H9BrN2O/c1-5(12)11-6-2-3-8(10)7(9)4-6/h2-4H,10H2,1H3,(H,11,12)
• InChIKey: PSEUXPZMHFLIIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-3-bromophenyl)acetamide
• IUPAC Traditional name: N-(4-amino-3-bromophenyl)acetamide
• Synonyms: N-(4-amino-3-bromophenyl)acetamide

Database IDs

• MDL Number: MFCD23144016
• PubChem SID: 164300864
• PubChem CID: 54850403

CALCULATED PROPERTIES

• Acid pKa: 15.677873
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.149811
• LogD (pH = 7.4): 1.1507705
• Log P: 1.1507828
• Molar Refractivity: 53.2442 cm^3
• Polarizability: 19.21618 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 1.204

Product Information

• Purity: 95%