7-bromo-2-chloro-1,3-benzothiazole

• ChemBase ID: 804952
• Molecular Formular: C7H3BrClNS
• Molecular Mass: 248.52742
• Monoisotopic Mass: 246.88580978
• SMILES: c12sc(nc1cccc2Br)Cl
• Canonical SMILES: Clc1nc2c(s1)c(Br)ccc2
• InChI: InChI=1S/C7H3BrClNS/c8-4-2-1-3-5-6(4)11-7(9)10-5/h1-3H
• InChIKey: AHKIFAZHPYSUNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-2-chloro-1,3-benzothiazole
• IUPAC Traditional name: 7-bromo-2-chloro-1,3-benzothiazole
• Synonyms: 7-BROMO-2-CHLOROBENZOTHIAZOLE

Database IDs

• CAS Number: 1188227-29-3

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7962375
• LogD (pH = 7.4): 3.7962387
• Log P: 3.7962387
• Molar Refractivity: 49.7774 cm^3
• Polarizability: 20.46807 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%