[(4-chlorophenyl)carbamoyl]formic acid

• ChemBase ID: 249427
• Molecular Formular: C8H6ClNO3
• Molecular Mass: 199.59114
• Monoisotopic Mass: 199.00362074
• SMILES: C(=O)(C(=O)O)Nc1ccc(Cl)cc1
• Canonical SMILES: O=C(C(=O)O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C8H6ClNO3/c9-5-1-3-6(4-2-5)10-7(11)8(12)13/h1-4H,(H,10,11)(H,12,13)
• InChIKey: SGVMYQGWSLUOHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-chlorophenyl)carbamoyl]formic acid
• IUPAC Traditional name: [(4-chlorophenyl)carbamoyl]formic acid
• Synonyms: [(4-chlorophenyl)amino](oxo)acetic acid

Database IDs

• CAS Number: 17738-71-5
• MDL Number: MFCD06655800
• PubChem SID: 164305337
• PubChem CID: 4962375

CALCULATED PROPERTIES

• Acid pKa: 2.2674487
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.287349
• LogD (pH = 7.4): -1.7444167
• Log P: 1.774595
• Molar Refractivity: 47.5207 cm^3
• Polarizability: 17.719633 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 339 - 341°C
• Hydrophobicity(logP): 0.93

Product Information

• Purity: 95%