1-benzothiophene-3-carboxylic acid

• ChemBase ID: 12735
• Molecular Formular: C9H6O2S
• Molecular Mass: 178.20774
• Monoisotopic Mass: 178.00885043
• SMILES: c1(csc2c1cccc2)C(=O)O
• Canonical SMILES: OC(=O)c1csc2c1cccc2
• InChI: InChI=1S/C9H6O2S/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5H,(H,10,11)
• InChIKey: DRBLTQNCQJXSNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzothiophene-3-carboxylic acid
• IUPAC Traditional name: 1-benzothiophene-3-carboxylic acid
• Synonyms: Thianaphthene-3-carboxylic acid; Benzo[b]thiophene-3-carboxylic acid; 1-benzothiophene-3-carboxylic acid; Benzo[b]thiophene-3-carboxylic acid; 苯并[b]噻吩-3-羧酸

Database IDs

• CAS Number: 5381-25-9
• MDL Number: MFCD01846406
• PubChem SID: 160976042
• PubChem CID: 601280

CALCULATED PROPERTIES

• Acid pKa: 3.5036402
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5186787
• LogD (pH = 7.4): -0.8674416
• Log P: 2.5068536
• Molar Refractivity: 46.6543 cm^3
• Polarizability: 18.83391 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C; 174-176°C; 175-176°C
• Hydrophobicity(logP): 3.033

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: 95%; 96%; 97%