2-[(4-chlorophenyl)formamido]acetic acid

• ChemBase ID: 40972
• Molecular Formular: C9H8ClNO3
• Molecular Mass: 213.61772
• Monoisotopic Mass: 213.0192708
• SMILES: C(=O)(NCC(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: O=C(c1ccc(cc1)Cl)NCC(=O)O
• InChI: InChI=1S/C9H8ClNO3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)
• InChIKey: COYZIYOEXGRBHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)formamido]acetic acid
• IUPAC Traditional name: [(4-chlorophenyl)formamido]acetic acid
• Synonyms: 2-[(4-Chlorobenzoyl)amino]acetic acid; (4-Chloro-benzoylamino)-acetic acid

Database IDs

• CAS Number: 13450-77-6
• MDL Number: MFCD00020447
• PubChem SID: 162045735
• PubChem CID: 26009

CALCULATED PROPERTIES

• Acid pKa: 3.183149
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1635298
• LogD (pH = 7.4): -2.3187723
• Log P: 1.1295902
• Molar Refractivity: 50.9225 cm^3
• Polarizability: 19.352623 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146 °C; 144-146°C; 214 - 216°C
• Hydrophobicity(logP): 1.568

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%