3-(2-chloroacetamido)benzoic acid

• ChemBase ID: 62409
• Molecular Formular: C9H8ClNO3
• Molecular Mass: 213.61772
• Monoisotopic Mass: 213.0192708
• SMILES: C(=O)(c1cc(NC(=O)CCl)ccc1)O
• Canonical SMILES: ClCC(=O)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C9H8ClNO3/c10-5-8(12)11-7-3-1-2-6(4-7)9(13)14/h1-4H,5H2,(H,11,12)(H,13,14)
• InChIKey: UDZHNOUYXZRNPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloroacetamido)benzoic acid
• IUPAC Traditional name: 3-(2-chloroacetamido)benzoic acid
• Synonyms: 3-(2-Chloro-acetylamino)-benzoic acid

Database IDs

• CAS Number: 28547-08-2
• MDL Number: MFCD02379857
• PubChem SID: 162028148
• PubChem CID: 2169860

CALCULATED PROPERTIES

• Acid pKa: 3.9193633
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.18115434
• LogD (pH = 7.4): -1.7975973
• Log P: 1.405883
• Molar Refractivity: 52.9304 cm^3
• Polarizability: 19.471338 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): 1.811

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%