4-(2-chloroacetamido)-3-methylbenzoic acid

• ChemBase ID: 312634
• Molecular Formular: C10H10ClNO3
• Molecular Mass: 227.6443
• Monoisotopic Mass: 227.03492087
• SMILES: C(=O)(c1cc(c(NC(=O)CCl)cc1)C)O
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1C)C(=O)O
• InChI: InChI=1S/C10H10ClNO3/c1-6-4-7(10(14)15)2-3-8(6)12-9(13)5-11/h2-4H,5H2,1H3,(H,12,13)(H,14,15)
• InChIKey: HFRKTMHATDTBTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloroacetamido)-3-methylbenzoic acid
• IUPAC Traditional name: 4-(2-chloroacetamido)-3-methylbenzoic acid
• Synonyms: 4-[(chloroacetyl)amino]-3-methylbenzoic acid

Database IDs

• CAS Number: 874590-15-5
• MDL Number: MFCD06761239

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5642875
• LogD (pH = 7.4): -1.1398562
• Log P: 1.9193043
• Molar Refractivity: 57.9716 cm^3
• Polarizability: 21.2202 Å^3
• Polar Surface Area: 66.4 Å^2