2-chloro-1,3-benzothiazole-7-carboxylic acid

• ChemBase ID: 293321
• Molecular Formular: C8H4ClNO2S
• Molecular Mass: 213.64086
• Monoisotopic Mass: 212.96512705
• SMILES: O=C(c1c2sc(Cl)nc2ccc1)O
• Canonical SMILES: Clc1nc2c(s1)c(ccc2)C(=O)O
• InChI: InChI=1S/C8H4ClNO2S/c9-8-10-5-3-1-2-4(7(11)12)6(5)13-8/h1-3H,(H,11,12)
• InChIKey: MMDQFYIMUCGXIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,3-benzothiazole-7-carboxylic acid
• IUPAC Traditional name: 2-chloro-1,3-benzothiazole-7-carboxylic acid
• Synonyms: 2-Chlorobenzo[d]thiazole-7-carboxylic acid

Database IDs

• CAS Number: 1379324-66-9
• PubChem SID: 180678852
• PubChem CID: 71720934

CALCULATED PROPERTIES

• Acid pKa: 2.8352442
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.0748325
• LogD (pH = 7.4): -0.80612236
• Log P: 2.685069
• Molar Refractivity: 49.4108 cm^3
• Polarizability: 20.008398 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%