3-benzoyl-4-chloroaniline

• ChemBase ID: 78552
• Molecular Formular: C13H10ClNO
• Molecular Mass: 231.6776
• Monoisotopic Mass: 231.04509163
• SMILES: O=C(c1ccccc1)c1c(ccc(c1)N)Cl
• Canonical SMILES: Nc1ccc(c(c1)C(=O)c1ccccc1)Cl
• InChI: InChI=1S/C13H10ClNO/c14-12-7-6-10(15)8-11(12)13(16)9-4-2-1-3-5-9/h1-8H,15H2
• InChIKey: KZJVQORHPPEMBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzoyl-4-chloroaniline
• IUPAC Traditional name: 3-benzoyl-4-chloroaniline
• Synonyms: 5-Amino-2-chlorobenzophenone

Database IDs

• MDL Number: MFCD08741419
• PubChem SID: 162043315
• PubChem CID: 10489713

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2070606
• LogD (pH = 7.4): 3.2077093
• Log P: 3.2077177
• Molar Refractivity: 66.1387 cm^3
• Polarizability: 24.982143 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true