2-bromo-6-chloro-1,3-benzothiazole

• ChemBase ID: 67827
• Molecular Formular: C7H3BrClNS
• Molecular Mass: 248.52742
• Monoisotopic Mass: 246.88580978
• SMILES: s1c(nc2c1cc(cc2)Cl)Br
• Canonical SMILES: Clc1ccc2c(c1)sc(n2)Br
• InChI: InChI=1S/C7H3BrClNS/c8-7-10-5-2-1-4(9)3-6(5)11-7/h1-3H
• InChIKey: SWCKCAROSKGHBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-chloro-1,3-benzothiazole
• IUPAC Traditional name: 2-bromo-6-chloro-1,3-benzothiazole
• Synonyms: 2-Bromo-6-chlorobenzo[d]thiazole

Database IDs

• CAS Number: 3507-17-3
• MDL Number: MFCD07783781
• PubChem SID: 162033562
• PubChem CID: 11499762

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7815816
• LogD (pH = 7.4): 3.7815835
• Log P: 3.7815835
• Molar Refractivity: 49.5583 cm^3
• Polarizability: 20.442791 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%