2-benzoyl-4-bromoaniline

• ChemBase ID: 113651
• Molecular Formular: C13H10BrNO
• Molecular Mass: 276.1286
• Monoisotopic Mass: 274.99457595
• SMILES: c1(C(=O)c2ccccc2)c(ccc(c1)Br)N
• Canonical SMILES: Brc1ccc(c(c1)C(=O)c1ccccc1)N
• InChI: InChI=1S/C13H10BrNO/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8H,15H2
• InChIKey: LXJVUGANBDAASB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzoyl-4-bromoaniline
• IUPAC Traditional name: 2-benzoyl-4-bromoaniline
• Synonyms: 2-Benzoyl-4-bromoaniline; (2-Amino-5-bromo-phenyl)-phenyl-methanone

Database IDs

• CAS Number: 39859-36-4
• MDL Number: MFCD00059962
• PubChem SID: 162098038
• PubChem CID: 99677

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.022241
• LogD (pH = 7.4): 4.0224233
• Log P: 4.0224257
• Molar Refractivity: 68.9567 cm^3
• Polarizability: 25.8272 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.582

Product Information

• Purity: 95+%; 97%