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

• ChemBase ID: 295967
• Molecular Formular: C10H7F2NO3
• Molecular Mass: 227.1642864
• Monoisotopic Mass: 227.03939953
• SMILES: Fc1c(ccc(c1)F)NC(=O)/C=C\C(=O)O
• 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)/b4-3-
• InChIKey: DVBSHLGHHLTWPZ-ARJAWSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-[(2,4-difluorophenyl)carbamoyl]prop-2-enoic acid
• IUPAC Traditional name: (2Z)-3-[(2,4-difluorophenyl)carbamoyl]prop-2-enoic acid
• Synonyms: 4-(2,4-Difluoroanilino)-4-oxobut-2-enoic acid; N-(2,4-Difluorophenyl)maleamic acid; N-(2,4-二氟苯基)马来酸

Database IDs

• CAS Number: 6954-64-9
• MDL Number: MFCD00082911
• PubChem SID: 180681498
• PubChem CID: 1715171

CALCULATED PROPERTIES

• Acid pKa: 2.6534693
• H Acceptors: 3
• H Donor: 2
• 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

PROPERTIES

Physical Property

• Melting Point: 190-192°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%