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

• ChemBase ID: 113284
• Molecular Formular: C10H8FNO3
• Molecular Mass: 209.1738232
• Monoisotopic Mass: 209.04882134
• SMILES: N(C(=O)/C=C/C(=O)O)c1c(F)cccc1
• Canonical SMILES: O=C(Nc1ccccc1F)/C=C/C(=O)O
• InChI: InChI=1S/C10H8FNO3/c11-7-3-1-2-4-8(7)12-9(13)5-6-10(14)15/h1-6H,(H,12,13)(H,14,15)/b6-5+
• InChIKey: NVKBZXHSDUVZDI-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[(2-fluorophenyl)carbamoyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[(2-fluorophenyl)carbamoyl]prop-2-enoic acid
• Synonyms: (Z)-3-(2-Fluoro-phenylcarbamoyl)-acrylic acid

Database IDs

• CAS Number: 63539-50-4
• MDL Number: MFCD00134738
• PubChem SID: 162097951
• PubChem CID: 695313

CALCULATED PROPERTIES

• Acid pKa: 3.2302027
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.71278834
• LogD (pH = 7.4): -1.9038934
• Log P: 1.5360895
• Molar Refractivity: 53.1007 cm^3
• Polarizability: 18.945534 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.371

Product Information

• Purity: 95+%