4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid

• ChemBase ID: 17738
• Molecular Formular: C9H10O2S
• Molecular Mass: 182.2395
• Monoisotopic Mass: 182.04015056
• SMILES: c1(sc2c(c1)CCCC2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C9H10O2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h5H,1-4H2,(H,10,11)
• InChIKey: ROLXOQXKNDKXTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
• Synonyms: 4,5,6,7-Tetrahydro-benzo[b]thiophene-2-carboxylic acid; 2-Carboxy-4,5,6,7-tetrahydro-1-benzothiophene; 4,5,6,7-Tetrahydrobenzo[b]thiophene-2-carboxylic acid; 4,5,6,7-Tetrahydro-1-benzothiophene-2-carboxylic acid; 2-Carboxy-4,5,6,7-tetrahydrobenzo[b]thiophene; 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid; 4,5,6,7-Tetrahydrobenzo[b]thiophene-2-carboxylic acid

Database IDs

• CAS Number: 40133-07-1
• MDL Number: MFCD00464469
• PubChem SID: 160981045
• PubChem CID: 2063443

CALCULATED PROPERTIES

• Acid pKa: 3.3695815
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0117714
• LogD (pH = 7.4): -0.28200158
• Log P: 3.1284037
• Molar Refractivity: 47.6244 cm^3
• Polarizability: 17.847122 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C; 191-193°C; 192-194°C
• Hydrophobicity(logP): 3.221

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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%; 97%