1-benzothiophene-5-carboxylic acid

• ChemBase ID: 101135
• Molecular Formular: C9H6O2S
• Molecular Mass: 178.20774
• Monoisotopic Mass: 178.00885043
• SMILES: C(=O)(c1cc2c(scc2)cc1)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)ccs2
• InChI: InChI=1S/C9H6O2S/c10-9(11)7-1-2-8-6(5-7)3-4-12-8/h1-5H,(H,10,11)
• InChIKey: SNBYTKLWZRHESA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzothiophene-5-carboxylic acid
• IUPAC Traditional name: 1-benzothiophene-5-carboxylic acid
• Synonyms: 1-benzothiophene-5-carboxylic acid

Database IDs

• CAS Number: 2060-64-2
• MDL Number: MFCD04974042
• PubChem SID: 162086728
• PubChem CID: 2795444

CALCULATED PROPERTIES

• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 3.9879808
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9858289
• LogD (pH = 7.4): -0.65906984
• Log P: 2.5068536
• Molar Refractivity: 46.6543 cm^3
• Polarizability: 18.814156 Å^3

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 3.003

Product Information

• Purity: 95%