6-chloro-1,3-benzothiazole-2-carboxylic acid

• ChemBase ID: 289360
• Molecular Formular: C8H4ClNO2S
• Molecular Mass: 213.64086
• Monoisotopic Mass: 212.96512705
• SMILES: OC(=O)c1nc2c(s1)cc(Cl)cc2
• Canonical SMILES: Clc1ccc2c(c1)sc(n2)C(=O)O
• InChI: InChI=1S/C8H4ClNO2S/c9-4-1-2-5-6(3-4)13-7(10-5)8(11)12/h1-3H,(H,11,12)
• InChIKey: FXZTXJYJMOJSBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1,3-benzothiazole-2-carboxylic acid
• IUPAC Traditional name: 6-chloro-1,3-benzothiazole-2-carboxylic acid
• Synonyms: 6-Chlorobenzo[d]thiazole-2-carboxylic acid

Database IDs

• CAS Number: 3622-03-5
• MDL Number: MFCD09953956
• PubChem SID: 180674891
• PubChem CID: 13879138

CALCULATED PROPERTIES

• Acid pKa: 2.9397023
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2347703
• LogD (pH = 7.4): -0.7287599
• Log P: 2.7526443
• Molar Refractivity: 48.6669 cm^3
• Polarizability: 19.910389 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%