[(2,4-difluorophenyl)carbamoyl]formic acid

• ChemBase ID: 37693
• Molecular Formular: C8H5F2NO3
• Molecular Mass: 201.1270064
• Monoisotopic Mass: 201.02374947
• SMILES: C(=O)(Nc1c(cc(cc1)F)F)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)F)NC(=O)C(=O)O
• InChI: InChI=1S/C8H5F2NO3/c9-4-1-2-6(5(10)3-4)11-7(12)8(13)14/h1-3H,(H,11,12)(H,13,14)
• InChIKey: QTEWUHURLVWVJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,4-difluorophenyl)carbamoyl]formic acid
• IUPAC Traditional name: [(2,4-difluorophenyl)carbamoyl]formic acid
• Synonyms: [(2,4-Difluorophenyl)amino](oxo)acetic acid

Database IDs

• CAS Number: 678556-81-5
• MDL Number: MFCD04047027
• PubChem SID: 161001000
• PubChem CID: 4862460

CALCULATED PROPERTIES

• Acid pKa: 1.9107915
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8087163
• LogD (pH = 7.4): -2.0689456
• Log P: 1.4559542
• Molar Refractivity: 43.1487 cm^3
• Polarizability: 15.449717 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