3-[(2,4-difluorophenyl)carbamoyl]prop-2-enoic acid

• ChemBase ID: 95093
• Molecular Formular: C10H7F2NO3
• Molecular Mass: 227.1642864
• Monoisotopic Mass: 227.03939953
• SMILES: Fc1cc(c(cc1)NC(=O)/C=C/C(=O)O)F
• Canonical SMILES: O=C(Nc1ccc(cc1F)F)/C=C/C(=O)O
• InChI: InChI=1S/C10H7F2NO3/c11-6-1-2-8(7(12)5-6)13-9(14)3-4-10(15)16/h1-5H,(H,13,14)(H,15,16)
• InChIKey: DVBSHLGHHLTWPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,4-difluorophenyl)carbamoyl]prop-2-enoic acid
• IUPAC Traditional name: 3-[(2,4-difluorophenyl)carbamoyl]prop-2-enoic acid
• Synonyms: N-(2,4-Difluorophenyl)maleamic acid 97%

Database IDs

• CAS Number: 6954-64-9
• MDL Number: MFCD00082911
• PubChem SID: 162081743
• PubChem CID: 879606

CALCULATED PROPERTIES

• LogD (pH = 5.5): -1.086476
• LogD (pH = 7.4): -1.8251114
• Log P: 1.6787914
• Molar Refractivity: 53.3171 cm^3
• Polarizability: 18.773401 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 2.6534693
• H Acceptors: 3
• H Donor: 2

PROPERTIES

Physical Property

• Melting Point: 195°C

Safety Information

• Storage Warning: Irritant