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

• ChemBase ID: 248977
• Molecular Formular: C10H7ClFNO3
• Molecular Mass: 243.6188832
• Monoisotopic Mass: 243.00984899
• SMILES: C(=O)(/C=C/C(=O)O)Nc1cc(c(cc1)F)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)/C=C/C(=O)O
• InChI: InChI=1S/C10H7ClFNO3/c11-7-5-6(1-2-8(7)12)13-9(14)3-4-10(15)16/h1-5H,(H,13,14)(H,15,16)
• InChIKey: GGEYZZMFXUDNSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-chloro-4-fluorophenyl)carbamoyl]prop-2-enoic acid
• IUPAC Traditional name: 3-[(3-chloro-4-fluorophenyl)carbamoyl]prop-2-enoic acid
• Synonyms: 3-[(3-chloro-4-fluorophenyl)carbamoyl]prop-2-enoic acid

Database IDs

• MDL Number: MFCD00176540
• PubChem SID: 164304887
• PubChem CID: 5702452

CALCULATED PROPERTIES

• Acid pKa: 2.6594608
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.62017924
• LogD (pH = 7.4): -1.3634195
• Log P: 2.140134
• Molar Refractivity: 57.9055 cm^3
• Polarizability: 20.935404 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 2.189

Product Information

• Purity: 95%