1-(2-amino-4-bromophenyl)propan-1-one

• ChemBase ID: 310664
• Molecular Formular: C9H10BrNO
• Molecular Mass: 228.0858
• Monoisotopic Mass: 226.99457595
• SMILES: c1(c(cc(cc1)Br)N)C(=O)CC
• Canonical SMILES: CCC(=O)c1ccc(cc1N)Br
• InChI: InChI=1S/C9H10BrNO/c1-2-9(12)7-4-3-6(10)5-8(7)11/h3-5H,2,11H2,1H3
• InChIKey: AGLYBVSXCJCLLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-4-bromophenyl)propan-1-one
• IUPAC Traditional name: 1-(2-amino-4-bromophenyl)propan-1-one
• Synonyms: 1-(2-amino-4-bromophenyl)propan-1-one

Database IDs

• CAS Number: 36372-62-0
• MDL Number: MFCD00561831

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8211749
• LogD (pH = 7.4): 2.8212547
• Log P: 2.821256
• Molar Refractivity: 53.4109 cm^3
• Polarizability: 19.847475 Å^3
• Polar Surface Area: 43.09 Å^2