6-chloro-1-benzothiophene-2-carboxylic acid

• ChemBase ID: 43943
• Molecular Formular: C9H5ClO2S
• Molecular Mass: 212.6528
• Monoisotopic Mass: 211.96987808
• SMILES: c1(sc2c(c1)ccc(c2)Cl)C(=O)O
• Canonical SMILES: Clc1ccc2c(c1)sc(c2)C(=O)O
• InChI: InChI=1S/C9H5ClO2S/c10-6-2-1-5-3-8(9(11)12)13-7(5)4-6/h1-4H,(H,11,12)
• InChIKey: AVAGKGZNBMZOLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 6-chloro-1-benzothiophene-2-carboxylic acid
• Synonyms: 6-Chlorobenzo[b]thiophene-2-carboxylic acid; 6-Chloro-1-benzothiophene-2-carboxylic acid

Database IDs

• CAS Number: 26018-73-5
• MDL Number: MFCD07377059
• PubChem SID: 162048706
• PubChem CID: 7141919

CALCULATED PROPERTIES

• Acid pKa: 3.3229446
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0822784
• LogD (pH = 7.4): -0.17780161
• Log P: 3.2433376
• Molar Refractivity: 51.2432 cm^3
• Polarizability: 20.733454 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 271 - 274 °C; 271-274°C

Safety Information

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

Product Information

• Purity: >95%