1-benzothiophene-4-carboxylic acid

• ChemBase ID: 287078
• Molecular Formular: C9H6O2S
• Molecular Mass: 178.20774
• Monoisotopic Mass: 178.00885043
• SMILES: OC(=O)c1cccc2c1ccs2
• Canonical SMILES: OC(=O)c1cccc2c1ccs2
• InChI: InChI=1S/C9H6O2S/c10-9(11)7-2-1-3-8-6(7)4-5-12-8/h1-5H,(H,10,11)
• InChIKey: REVHWEJAHDLSTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzothiophene-4-carboxylic acid
• IUPAC Traditional name: 1-benzothiophene-4-carboxylic acid
• Synonyms: Benzo[b]thiophene-4-carboxylic acid

Database IDs

• CAS Number: 10134-95-9
• PubChem SID: 180672609
• PubChem CID: 1051638

CALCULATED PROPERTIES

• Acid pKa: 3.5543494
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5674868
• LogD (pH = 7.4): -0.8515772
• Log P: 2.5068536
• Molar Refractivity: 46.6543 cm^3
• Polarizability: 18.821928 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%