(2E)-3-[(4-fluorophenyl)carbamoyl]prop-2-enoic acid

• ChemBase ID: 9685
• Molecular Formular: C10H8FNO3
• Molecular Mass: 209.1738232
• Monoisotopic Mass: 209.04882134
• SMILES: c1c(ccc(c1)NC(=O)/C=C/C(=O)O)F
• Canonical SMILES: O=C(Nc1ccc(cc1)F)/C=C/C(=O)O
• InChI: InChI=1S/C10H8FNO3/c11-7-1-3-8(4-2-7)12-9(13)5-6-10(14)15/h1-6H,(H,12,13)(H,14,15)/b6-5+
• InChIKey: NRDZVHHPNZDWRA-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[(4-fluorophenyl)carbamoyl]prop-2-enoic acid; 3-[(4-fluorophenyl)carbamoyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[(4-fluorophenyl)carbamoyl]prop-2-enoic acid; 3-[(4-fluorophenyl)carbamoyl]prop-2-enoic acid
• Synonyms: N-(4-Fluorophenyl)maleamic acid; 3-[(4-fluorophenyl)carbamoyl]prop-2-enoic acid; 4-(4-fluoroanilino)-4-oxobut-2-enoic acid

Database IDs

• CAS Number: 60252-79-1
• MDL Number: MFCD00029808; MFCD00082643
• PubChem SID: 160972992
• PubChem CID: 686484

CALCULATED PROPERTIES

• Acid pKa: 2.961061
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9618517
• LogD (pH = 7.4): -1.9429471
• Log P: 1.5360895
• Molar Refractivity: 53.1007 cm^3
• Polarizability: 18.944633 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209°C
• Hydrophobicity(logP): 1.386

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%