[(3,5-difluorophenyl)carbamoyl]formic acid

• ChemBase ID: 37704
• Molecular Formular: C8H5F2NO3
• Molecular Mass: 201.1270064
• Monoisotopic Mass: 201.02374947
• SMILES: C(=O)(C(=O)O)Nc1cc(cc(c1)F)F
• Canonical SMILES: O=C(C(=O)O)Nc1cc(F)cc(c1)F
• InChI: InChI=1S/C8H5F2NO3/c9-4-1-5(10)3-6(2-4)11-7(12)8(13)14/h1-3H,(H,11,12)(H,13,14)
• InChIKey: MHBVCCASECNRLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,5-difluorophenyl)carbamoyl]formic acid
• IUPAC Traditional name: [(3,5-difluorophenyl)carbamoyl]formic acid
• Synonyms: [(3,5-Difluorophenyl)amino](oxo)acetic acid

Database IDs

• CAS Number: 1060817-53-9; 1122-09-4
• MDL Number: MFCD11053976
• PubChem SID: 161001011
• PubChem CID: 25220604

CALCULATED PROPERTIES

• Acid pKa: 1.9078479
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8119601
• LogD (pH = 7.4): -2.0690181
• Log P: 1.4559542
• Molar Refractivity: 43.1487 cm^3
• Polarizability: 15.449411 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