5-chloro-1-benzothiophene-3-carboxylic acid

• ChemBase ID: 101056
• Molecular Formular: C9H5ClO2S
• Molecular Mass: 212.6528
• Monoisotopic Mass: 211.96987808
• SMILES: c1(c2c(sc1)ccc(c2)Cl)C(=O)O
• Canonical SMILES: Clc1ccc2c(c1)c(cs2)C(=O)O
• InChI: InChI=1S/C9H5ClO2S/c10-5-1-2-8-6(3-5)7(4-13-8)9(11)12/h1-4H,(H,11,12)
• InChIKey: RTBIQTHYQWFIAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-benzothiophene-3-carboxylic acid
• IUPAC Traditional name: 5-chloro-1-benzothiophene-3-carboxylic acid
• Synonyms: 5-Chloro-benzo[b]thiophene-3-carboxylic acid

Database IDs

• CAS Number: 16361-24-3
• MDL Number: MFCD00052301
• PubChem SID: 162087087
• PubChem CID: 2794574

CALCULATED PROPERTIES

• Acid pKa: 3.5036757
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1227576
• LogD (pH = 7.4): -0.26338628
• Log P: 3.1108983
• Molar Refractivity: 51.4591 cm^3
• Polarizability: 20.72698 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%