[(3-fluorophenyl)carbamoyl]formic acid

• ChemBase ID: 37677
• Molecular Formular: C8H6FNO3
• Molecular Mass: 183.1365432
• Monoisotopic Mass: 183.03317128
• SMILES: C(=O)(C(=O)O)Nc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)NC(=O)C(=O)O
• InChI: InChI=1S/C8H6FNO3/c9-5-2-1-3-6(4-5)10-7(11)8(12)13/h1-4H,(H,10,11)(H,12,13)
• InChIKey: LSKALDCTNHSJHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 87967-27-9
• MDL Number: MFCD09971235
• PubChem SID: 161000984
• PubChem CID: 20437589

CALCULATED PROPERTIES

• Acid pKa: 2.256926
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7553438
• LogD (pH = 7.4): -2.2059977
• Log P: 1.3132522
• Molar Refractivity: 42.9323 cm^3
• Polarizability: 15.576293 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