5-(4-chlorophenyl)thiophene-2-carboxylic acid

• ChemBase ID: 123647
• Molecular Formular: C11H7ClO2S
• Molecular Mass: 238.69008
• Monoisotopic Mass: 237.98552814
• SMILES: s1c(ccc1c1ccc(cc1)Cl)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)c1ccc(s1)C(=O)O
• InChI: InChI=1S/C11H7ClO2S/c12-8-3-1-7(2-4-8)9-5-6-10(15-9)11(13)14/h1-6H,(H,13,14)
• InChIKey: GWLCYLPZQKOCTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(4-chlorophenyl)thiophene-2-carboxylic acid
• Synonyms: 5-(4-chlorophenyl)thiophene-2-carboxylic acid

Database IDs

• CAS Number: 40133-14-0
• MDL Number: MFCD00206435
• PubChem SID: 162218000
• PubChem CID: 613486

CALCULATED PROPERTIES

• Acid pKa: 3.3489547
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6553849
• LogD (pH = 7.4): 0.37642393
• Log P: 3.7916863
• Molar Refractivity: 59.9292 cm^3
• Polarizability: 24.14932 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260 - 262°C
• Hydrophobicity(logP): 4.468

Product Information

• Purity: 95%