5-chloro-1-benzothiophene-2-carboxylic acid

• ChemBase ID: 43629
• Molecular Formular: C9H5ClO2S
• Molecular Mass: 212.6528
• Monoisotopic Mass: 211.96987808
• SMILES: c1(sc2c(c1)cc(cc2)Cl)C(=O)O
• Canonical SMILES: Clc1ccc2c(c1)cc(s2)C(=O)O
• InChI: InChI=1S/C9H5ClO2S/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H,(H,11,12)
• InChIKey: PKIXUVKUGMYKRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 5-chloro-1-benzothiophene-2-carboxylic acid
• Synonyms: 5-Chloro-1-benzothiophene-2-carboxylic acid; 5-Chloro-1-benzothiophene-2-carboxylic acid; 5-Chlorobenzo[b]thiophene-2-carboxylic acid

Database IDs

• CAS Number: 13771-75-0
• MDL Number: MFCD01927183
• PubChem SID: 162048392
• PubChem CID: 901438

CALCULATED PROPERTIES

• Acid pKa: 3.3229027
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0822387
• LogD (pH = 7.4): -0.17781085
• Log P: 3.2433376
• Molar Refractivity: 51.2432 cm^3
• Polarizability: 20.731638 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256 - 258 °C; 256-258°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%