7-chloro-1-benzothiophene-2-carboxylic acid

• ChemBase ID: 43944
• Molecular Formular: C9H5ClO2S
• Molecular Mass: 212.6528
• Monoisotopic Mass: 211.96987808
• SMILES: s1c(cc2c1c(Cl)ccc2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c(s1)c(Cl)ccc2
• InChI: InChI=1S/C9H5ClO2S/c10-6-3-1-2-5-4-7(9(11)12)13-8(5)6/h1-4H,(H,11,12)
• InChIKey: AAXOHLXWCUMMQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 7-chloro-1-benzothiophene-2-carboxylic acid
• Synonyms: 7-Chloro-1-benzothiophene-2-carboxylic acid; 2-Carboxy-7-chlorobenzo[b]thiophene; 7-Chloro-1-benzothiophene-2-carboxylic acid; 7-Chlorobenzo[b]thiophene-2-carboxylic acid

Database IDs

• CAS Number: 90407-16-2
• MDL Number: MFCD07377072
• PubChem SID: 162048707
• PubChem CID: 10198242

CALCULATED PROPERTIES

• Acid pKa: 3.3256805
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0848802
• LogD (pH = 7.4): -0.17719617
• Log P: 3.2433376
• Molar Refractivity: 51.2432 cm^3
• Polarizability: 20.754045 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 289 - 291 °C; 289-291°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%