5-chloro-1,3-benzothiazole

• ChemBase ID: 815979
• Molecular Formular: C7H4ClNS
• Molecular Mass: 169.63136
• Monoisotopic Mass: 168.97529781
• SMILES: c12scnc1cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)ncs2
• InChI: InChI=1S/C7H4ClNS/c8-5-1-2-7-6(3-5)9-4-10-7/h1-4H
• InChIKey: YTSFYTDPSSFCLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1,3-benzothiazole
• IUPAC Traditional name: 5-chloro-1,3-benzothiazole
• Synonyms: 5-CHLOROBENZOTHIAZOLE

Database IDs

• CAS Number: 2786-51-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7174182
• LogD (pH = 7.4): 2.7175152
• Log P: 2.7175164
• Molar Refractivity: 41.9335 cm^3
• Polarizability: 17.485025 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%