[(3-chlorophenyl)carbamoyl]formic acid

• ChemBase ID: 37694
• Molecular Formular: C8H6ClNO3
• Molecular Mass: 199.59114
• Monoisotopic Mass: 199.00362074
• SMILES: C(=O)(C(=O)O)Nc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)NC(=O)C(=O)O
• InChI: InChI=1S/C8H6ClNO3/c9-5-2-1-3-6(4-5)10-7(11)8(12)13/h1-4H,(H,10,11)(H,12,13)
• InChIKey: OLUWLZIUJCVVRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-chlorophenyl)carbamoyl]formic acid
• IUPAC Traditional name: [(3-chlorophenyl)carbamoyl]formic acid
• Synonyms: [(3-Chlorophenyl)amino](oxo)acetic acid

Database IDs

• CAS Number: 17709-99-8
• MDL Number: MFCD10018464
• PubChem SID: 161001001
• PubChem CID: 12616481

CALCULATED PROPERTIES

• Acid pKa: 2.2695386
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2856964
• LogD (pH = 7.4): -1.7443569
• Log P: 1.774595
• Molar Refractivity: 47.5207 cm^3
• Polarizability: 17.723269 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false