4-chloro-1-benzothiophene-2-carboxylic acid

• ChemBase ID: 43942
• Molecular Formular: C9H5ClO2S
• Molecular Mass: 212.6528
• Monoisotopic Mass: 211.96987808
• SMILES: c1(cc2c(s1)cccc2Cl)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1)c(Cl)ccc2
• InChI: InChI=1S/C9H5ClO2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H,11,12)
• InChIKey: IPAXPERGAMNMIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 4-chloro-1-benzothiophene-2-carboxylic acid
• Synonyms: 4-Chloro-1-benzothiophene-2-carboxylic acid; 4-Chlorobenzo[b]thiophene-2-carboxylic acid

Database IDs

• CAS Number: 23967-57-9
• MDL Number: MFCD06655155
• PubChem SID: 162048705
• PubChem CID: 3854516

CALCULATED PROPERTIES

• Acid pKa: 3.323767
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0830605
• LogD (pH = 7.4): -0.1776199
• Log P: 3.2433376
• Molar Refractivity: 51.2432 cm^3
• Polarizability: 20.742123 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C; 220 - 223 °C; 220-223°C
• Hydrophobicity(logP): 3.777

Safety Information

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

Product Information

• Purity: >95%; 95%