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

• ChemBase ID: 232583
• Molecular Formular: C10H10ClNO3
• Molecular Mass: 227.6443
• Monoisotopic Mass: 227.03492087
• SMILES: c1(NC(=O)CCl)cc(C(=O)O)ccc1C
• Canonical SMILES: Cc1ccc(cc1NC(=O)CCl)C(=O)O
• InChI: InChI=1S/C10H10ClNO3/c1-6-2-3-7(10(14)15)4-8(6)12-9(13)5-11/h2-4H,5H2,1H3,(H,12,13)(H,14,15)
• InChIKey: FEQRNTYJUDHNDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04626495
• PubChem SID: 164288493
• PubChem CID: 3692963

CALCULATED PROPERTIES

• Acid pKa: 4.1283164
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.53255695
• LogD (pH = 7.4): -1.1616217
• Log P: 1.9193043
• Molar Refractivity: 57.9716 cm^3
• Polarizability: 21.220299 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.66

Product Information

• Purity: 95%