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

• ChemBase ID: 276604
• Molecular Formular: C9H8O2S
• Molecular Mass: 180.22362
• Monoisotopic Mass: 180.0245005
• SMILES: C1(c2c(SC1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)C1CSc2c1cccc2
• InChI: InChI=1S/C9H8O2S/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-4,7H,5H2,(H,10,11)
• InChIKey: FDHVMZWQPQMDSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19382244
• PubChem SID: 164332514
• PubChem CID: 54594261

CALCULATED PROPERTIES

• Acid pKa: 4.0012097
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.40790528
• LogD (pH = 7.4): -1.2421502
• Log P: 1.9162254
• Molar Refractivity: 48.2616 cm^3
• Polarizability: 18.679361 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 1.759

Product Information

• Purity: 95%