1-benzothiophene-7-carboxylic acid

• ChemBase ID: 75933
• Molecular Formular: C9H6O2S
• Molecular Mass: 178.20774
• Monoisotopic Mass: 178.00885043
• SMILES: s1ccc2c1c(ccc2)C(=O)O
• Canonical SMILES: OC(=O)c1cccc2c1scc2
• InChI: InChI=1S/C9H6O2S/c10-9(11)7-3-1-2-6-4-5-12-8(6)7/h1-5H,(H,10,11)
• InChIKey: LJPSRTWIAXVPIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzothiophene-7-carboxylic acid
• IUPAC Traditional name: 1-benzothiophene-7-carboxylic acid
• Synonyms: benzo[b]thiophene-7-carboxylic acid; 1-benzothiophene-7-carboxylic acid; 1-Benzothiophene-7-carboxylic acid; 7-Carboxybenzo[b]thiophene; Benzo[b]thiophene-7-carboxylic acid 97%

Database IDs

• CAS Number: 10134-98-2
• MDL Number: MFCD08572208
• PubChem SID: 162040851
• PubChem CID: 14235073

CALCULATED PROPERTIES

• Acid pKa: 3.038184
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.079200335
• LogD (pH = 7.4): -0.9630267
• Log P: 2.5068536
• Molar Refractivity: 46.6543 cm^3
• Polarizability: 18.821636 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C; 176.5-178.5°C
• Hydrophobicity(logP): 3.003

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Keep Cold

Product Information

• Purity: 95%; 97%