2-[(3-chlorophenyl)formamido]acetic acid

• ChemBase ID: 11154
• Molecular Formular: C9H8ClNO3
• Molecular Mass: 213.61772
• Monoisotopic Mass: 213.0192708
• SMILES: C(=O)(NCC(=O)O)c1cc(Cl)ccc1
• Canonical SMILES: OC(=O)CNC(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C9H8ClNO3/c10-7-3-1-2-6(4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)
• InChIKey: ICYUIIJXZHPESK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-chlorophenyl)formamido]acetic acid
• IUPAC Traditional name: m-chlorohippuric acid
• Synonyms: 2-[(3-Chlorobenzoyl)amino]acetic acid; 2-[(3-chlorophenyl)formamido]acetic acid

Database IDs

• CAS Number: 57728-59-3
• MDL Number: MFCD00662251
• PubChem SID: 160974461
• PubChem CID: 448

CALCULATED PROPERTIES

• Acid pKa: 3.1859396
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1609111
• LogD (pH = 7.4): -2.3182955
• Log P: 1.1295902
• Molar Refractivity: 50.9225 cm^3
• Polarizability: 19.350323 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 147 °C
• Hydrophobicity(logP): 1.568

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%