(2Z)-2-(4-chlorophenyl)-3-phenylprop-2-enoic acid

• ChemBase ID: 233061
• Molecular Formular: C15H11ClO2
• Molecular Mass: 258.69964
• Monoisotopic Mass: 258.04475727
• SMILES: C(=C\c1ccccc1)(\C(=O)O)/c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)/C(=C/c1ccccc1)/C(=O)O
• InChI: InChI=1S/C15H11ClO2/c16-13-8-6-12(7-9-13)14(15(17)18)10-11-4-2-1-3-5-11/h1-10H,(H,17,18)/b14-10-
• InChIKey: VPXGAYMGNMHRTI-UVTDQMKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(4-chlorophenyl)-3-phenylprop-2-enoic acid
• IUPAC Traditional name: (2Z)-2-(4-chlorophenyl)-3-phenylprop-2-enoic acid
• Synonyms: (2Z)-2-(4-chlorophenyl)-3-phenylacrylic acid

Database IDs

• MDL Number: MFCD00046530
• PubChem SID: 164288971
• PubChem CID: 5923777

CALCULATED PROPERTIES

• Acid pKa: 3.410072
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3302794
• LogD (pH = 7.4): 1.007871
• Log P: 4.408219
• Molar Refractivity: 72.3168 cm^3
• Polarizability: 27.712355 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 4.3

Product Information

• Purity: 95%