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

• ChemBase ID: 80732
• Molecular Formular: C9H10O2S
• Molecular Mass: 182.2395
• Monoisotopic Mass: 182.04015056
• SMILES: s1c(c2c(c1)CCCC2)C(=O)O
• Canonical SMILES: OC(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C9H10O2S/c10-9(11)8-7-4-2-1-3-6(7)5-12-8/h5H,1-4H2,(H,10,11)
• InChIKey: ZBNTUDLPJCXPNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6435-75-2
• MDL Number: MFCD03086149
• PubChem SID: 162067852
• PubChem CID: 299400

CALCULATED PROPERTIES

• Acid pKa: 3.3642468
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8742422
• LogD (pH = 7.4): -0.41571411
• Log P: 2.9959643
• Molar Refractivity: 47.6863 cm^3
• Polarizability: 17.843246 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198-202°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H10O2S

DETAILS

Sigma Aldrich - CBR00341

Other Notes
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Legal Information
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