3-benzoylthiophene-2-carboxylic acid

• ChemBase ID: 296555
• Molecular Formular: C12H8O3S
• Molecular Mass: 232.25512
• Monoisotopic Mass: 232.01941512
• SMILES: c1ccc(cc1)C(=O)c1ccsc1C(=O)O
• Canonical SMILES: OC(=O)c1sccc1C(=O)c1ccccc1
• InChI: InChI=1S/C12H8O3S/c13-10(8-4-2-1-3-5-8)9-6-7-16-11(9)12(14)15/h1-7H,(H,14,15)
• InChIKey: ZKHLBCVFVQJMBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzoylthiophene-2-carboxylic acid
• IUPAC Traditional name: 3-benzoylthiophene-2-carboxylic acid
• Synonyms: 3-Benzoylthiophene-2-carboxylic acid; 3-Benzoyl-thiophene-2-carboxylic acid; 3-苯甲酰噻吩-2-羧酸

Database IDs

• CAS Number: 30006-03-2
• MDL Number: MFCD00159542
• PubChem SID: 180682086
• PubChem CID: 315607

CALCULATED PROPERTIES

• Acid pKa: 3.5525856
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0619973
• LogD (pH = 7.4): -0.35594094
• Log P: 3.0030632
• Molar Refractivity: 60.7796 cm^3
• Polarizability: 23.016691 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-153°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%