(2E)-3-(3-chlorophenyl)-2-(thiophen-2-yl)prop-2-enoic acid

• ChemBase ID: 249271
• Molecular Formular: C13H9ClO2S
• Molecular Mass: 264.72736
• Monoisotopic Mass: 264.00117821
• SMILES: C(=C\c1cc(Cl)ccc1)(/c1sccc1)\C(=O)O
• Canonical SMILES: Clc1cccc(c1)/C=C(/c1cccs1)\C(=O)O
• InChI: InChI=1S/C13H9ClO2S/c14-10-4-1-3-9(7-10)8-11(13(15)16)12-5-2-6-17-12/h1-8H,(H,15,16)/b11-8-
• InChIKey: PZSZVSZONHQZQF-FLIBITNWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3-chlorophenyl)-2-(thiophen-2-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(3-chlorophenyl)-2-(thiophen-2-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(3-chlorophenyl)-2-thien-2-ylacrylic acid

Database IDs

• MDL Number: MFCD06655660
• PubChem SID: 164305181
• PubChem CID: 6532931

CALCULATED PROPERTIES

• Acid pKa: 3.0869296
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9383651
• LogD (pH = 7.4): 0.85778356
• Log P: 4.3211
• Molar Refractivity: 69.2067 cm^3
• Polarizability: 26.396997 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 3.946

Product Information

• Purity: 95%