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

• ChemBase ID: 10142
• Molecular Formular: C11H7ClO2S
• Molecular Mass: 238.69008
• Monoisotopic Mass: 237.98552814
• SMILES: c1(cc(sc1)C(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1csc(c1)C(=O)O
• InChI: InChI=1S/C11H7ClO2S/c12-9-3-1-7(2-4-9)8-5-10(11(13)14)15-6-8/h1-6H,(H,13,14)
• InChIKey: LNGAFEJENIBSLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 386715-46-4
• MDL Number: MFCD01319431
• PubChem SID: 160973449
• PubChem CID: 2735808

CALCULATED PROPERTIES

• Acid pKa: 3.3316414
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6421933
• LogD (pH = 7.4): 0.3757757
• Log P: 3.79498
• Molar Refractivity: 60.1451 cm^3
• Polarizability: 24.141312 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232-235°C; 232-235(dec.)°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false