2,3-dihydro-1-benzothiophene-2-carboxylic acid

• ChemBase ID: 252991
• Molecular Formular: C9H8O2S
• Molecular Mass: 180.22362
• Monoisotopic Mass: 180.0245005
• SMILES: S1C(C(=O)O)Cc2c1cccc2
• Canonical SMILES: OC(=O)C1Cc2c(S1)cccc2
• InChI: InChI=1S/C9H8O2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-4,8H,5H2,(H,10,11)
• InChIKey: GSCAVDGYZRSZJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 2,3-dihydro-1-benzothiophene-2-carboxylic acid
• Synonyms: 2,3-dihydro-1-benzothiophene-2-carboxylic acid

Database IDs

• CAS Number: 27916-82-1
• MDL Number: MFCD08691280
• PubChem SID: 164308901
• PubChem CID: 14924629

CALCULATED PROPERTIES

• Acid pKa: 3.9221132
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.43556893
• LogD (pH = 7.4): -1.1820692
• Log P: 2.019957
• Molar Refractivity: 48.104 cm^3
• Polarizability: 18.682442 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 1.769

Product Information

• Purity: 95%