(2Z)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoic acid

• ChemBase ID: 228407
• Molecular Formular: C15H10ClFO2
• Molecular Mass: 276.6901032
• Monoisotopic Mass: 276.03533546
• SMILES: C(=C\c1ccc(Cl)cc1)(\C(=O)O)/c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)/C(=C/c1ccc(cc1)Cl)/C(=O)O
• InChI: InChI=1S/C15H10ClFO2/c16-12-5-1-10(2-6-12)9-14(15(18)19)11-3-7-13(17)8-4-11/h1-9H,(H,18,19)/b14-9-
• InChIKey: CDSOETPFPCFBHL-ZROIWOOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoic acid
• IUPAC Traditional name: (2Z)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoic acid
• Synonyms: 3-(4-Chloro-phenyl)-2-(4-fluoro-phenyl)-acrylic acid

Database IDs

• MDL Number: MFCD02714409
• PubChem SID: 164284317
• PubChem CID: 2333495

CALCULATED PROPERTIES

• Acid pKa: 3.1477327
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2246873
• LogD (pH = 7.4): 1.0967281
• Log P: 4.5509205
• Molar Refractivity: 72.5332 cm^3
• Polarizability: 27.391933 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 4.443

Product Information

• Purity: 95%