5-bromo-2,1-benzothiazole

• ChemBase ID: 287644
• Molecular Formular: C7H4BrNS
• Molecular Mass: 214.08236
• Monoisotopic Mass: 212.92478213
• SMILES: Brc1cc2csnc2cc1
• Canonical SMILES: Brc1ccc2c(c1)csn2
• InChI: InChI=1S/C7H4BrNS/c8-6-1-2-7-5(3-6)4-10-9-7/h1-4H
• InChIKey: OZRILMBPXSZJAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,1-benzothiazole
• IUPAC Traditional name: 5-bromo-2,1-benzothiazole
• Synonyms: 5-Bromobenzo[c]isothiazole

Database IDs

• CAS Number: 20712-07-6
• PubChem SID: 180673175
• PubChem CID: 17750112

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0869036
• LogD (pH = 7.4): 3.0869386
• Log P: 3.086939
• Molar Refractivity: 45.7 cm^3
• Polarizability: 18.395643 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%