3-(2,4-difluorophenyl)but-2-enoic acid

• ChemBase ID: 236309
• Molecular Formular: C10H8F2O2
• Molecular Mass: 198.1661264
• Monoisotopic Mass: 198.04923594
• SMILES: C(=C\C(=O)O)(/c1c(cc(cc1)F)F)\C
• Canonical SMILES: OC(=O)/C=C(/c1ccc(cc1F)F)\C
• InChI: InChI=1S/C10H8F2O2/c1-6(4-10(13)14)8-3-2-7(11)5-9(8)12/h2-5H,1H3,(H,13,14)
• InChIKey: VHCAKIKWZJMZGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-difluorophenyl)but-2-enoic acid
• IUPAC Traditional name: 3-(2,4-difluorophenyl)but-2-enoic acid
• Synonyms: 3-(2,4-difluorophenyl)but-2-enoic acid

Database IDs

• MDL Number: MFCD11172865
• PubChem SID: 164292219
• PubChem CID: 28791539

CALCULATED PROPERTIES

• Acid pKa: 3.7294135
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.95049596
• LogD (pH = 7.4): -0.57249826
• Log P: 2.7208848
• Molar Refractivity: 47.7747 cm^3
• Polarizability: 17.497528 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 2.924

Product Information

• Purity: 95%