4-chloro-2-(2-methylpropanamido)benzoic acid

• ChemBase ID: 311415
• Molecular Formular: C11H12ClNO3
• Molecular Mass: 241.67088
• Monoisotopic Mass: 241.05057093
• SMILES: c1(c(NC(=O)C(C)C)cc(cc1)Cl)C(=O)O
• Canonical SMILES: CC(C(=O)Nc1cc(Cl)ccc1C(=O)O)C
• InChI: InChI=1S/C11H12ClNO3/c1-6(2)10(14)13-9-5-7(12)3-4-8(9)11(15)16/h3-6H,1-2H3,(H,13,14)(H,15,16)
• InChIKey: UQZGIAQVBMWVFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(2-methylpropanamido)benzoic acid
• IUPAC Traditional name: 4-chloro-2-(2-methylpropanamido)benzoic acid
• Synonyms: 4-chloro-2-(isobutyrylamino)benzoic acid

Database IDs

• CAS Number: 405904-57-6
• MDL Number: MFCD02032212

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4298311
• LogD (pH = 7.4): 0.008722147
• Log P: 3.3661058
• Molar Refractivity: 62.1834 cm^3
• Polarizability: 23.167166 Å^3
• Polar Surface Area: 66.4 Å^2