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

• ChemBase ID: 800806
• Molecular Formular: C8H4ClNO2S
• Molecular Mass: 213.64086
• Monoisotopic Mass: 212.96512705
• SMILES: c12sc(nc1cc(cc2)Cl)C(=O)O
• Canonical SMILES: Clc1ccc2c(c1)nc(s2)C(=O)O
• InChI: InChI=1S/C8H4ClNO2S/c9-4-1-2-6-5(3-4)10-7(13-6)8(11)12/h1-3H,(H,11,12)
• InChIKey: TZCPBIKLIIUHTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1,3-benzothiazole-2-carboxylic acid
• IUPAC Traditional name: 5-chloro-1,3-benzothiazole-2-carboxylic acid
• Synonyms: 5-Chloro-benzothiazole-2-carboxylic acid

Database IDs

• CAS Number: 3507-53-7

CALCULATED PROPERTIES

• Acid pKa: 2.939457
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23475087
• LogD (pH = 7.4): -0.7287622
• Log P: 2.7526443
• Molar Refractivity: 48.6669 cm^3
• Polarizability: 19.911028 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%