4-chloro-2-propanamidobenzoic acid

• ChemBase ID: 311893
• Molecular Formular: C10H10ClNO3
• Molecular Mass: 227.6443
• Monoisotopic Mass: 227.03492087
• SMILES: c1(c(NC(=O)CC)cc(cc1)Cl)C(=O)O
• Canonical SMILES: CCC(=O)Nc1cc(Cl)ccc1C(=O)O
• InChI: InChI=1S/C10H10ClNO3/c1-2-9(13)12-8-5-6(11)3-4-7(8)10(14)15/h3-5H,2H2,1H3,(H,12,13)(H,14,15)
• InChIKey: WROIVUCRBDYZPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-propanamidobenzoic acid
• IUPAC Traditional name: 4-chloro-2-propanamidobenzoic acid
• Synonyms: 4-chloro-2-(propionylamino)benzoic acid

Database IDs

• CAS Number: 274901-75-6
• MDL Number: MFCD02767009

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.88739055
• LogD (pH = 7.4): -0.5340788
• Log P: 2.8231196
• Molar Refractivity: 57.6089 cm^3
• Polarizability: 21.342978 Å^3
• Polar Surface Area: 66.4 Å^2