5-(3-chlorophenyl)thiophene-2-carboxylic acid

• ChemBase ID: 260291
• Molecular Formular: C11H7ClO2S
• Molecular Mass: 238.69008
• Monoisotopic Mass: 237.98552814
• SMILES: s1c(ccc1c1cc(Cl)ccc1)C(=O)O
• Canonical SMILES: Clc1cccc(c1)c1ccc(s1)C(=O)O
• InChI: InChI=1S/C11H7ClO2S/c12-8-3-1-2-7(6-8)9-4-5-10(15-9)11(13)14/h1-6H,(H,13,14)
• InChIKey: PHEPUGXCVVHZGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-chlorophenyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(3-chlorophenyl)thiophene-2-carboxylic acid
• Synonyms: 5-(3-chlorophenyl)thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD06801921
• PubChem SID: 164316201
• PubChem CID: 20099605

CALCULATED PROPERTIES

• Acid pKa: 3.348103
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6545734
• LogD (pH = 7.4): 0.37622717
• Log P: 3.7916863
• Molar Refractivity: 59.9292 cm^3
• Polarizability: 24.149979 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): 4.468

Product Information

• Purity: 95%