2-(2-chloroacetamido)benzoic acid

• ChemBase ID: 51786
• Molecular Formular: C9H8ClNO3
• Molecular Mass: 213.61772
• Monoisotopic Mass: 213.0192708
• SMILES: c1(c(NC(=O)CCl)cccc1)C(=O)O
• Canonical SMILES: ClCC(=O)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C9H8ClNO3/c10-5-8(12)11-7-4-2-1-3-6(7)9(13)14/h1-4H,5H2,(H,11,12)(H,13,14)
• InChIKey: OKAPEGBSNZHDIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroacetamido)benzoic acid
• IUPAC Traditional name: 2-(2-chloroacetamido)benzoic acid
• Synonyms: 2-[(Chloroacetyl)amino]benzoic acid; 2-[(2-Chloroacetyl)amino]benzenecarboxylic acid; 2-(2-Chloro-acetylamino)-benzoic acid

Database IDs

• CAS Number: 14422-49-2
• MDL Number: MFCD00029924
• PubChem SID: 162056549
• PubChem CID: 919916

CALCULATED PROPERTIES

• Acid pKa: 3.5577164
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.11975997
• LogD (pH = 7.4): -1.3014494
• Log P: 2.055883
• Molar Refractivity: 52.9304 cm^3
• Polarizability: 19.473043 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Partition Coefficient: 1.3
• Hydrophobicity(logP): 2.441

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%