7-bromo-1,3-benzothiazole

• ChemBase ID: 287564
• Molecular Formular: C7H4BrNS
• Molecular Mass: 214.08236
• Monoisotopic Mass: 212.92478213
• SMILES: Brc1c2scnc2ccc1
• Canonical SMILES: Brc1cccc2c1scn2
• InChI: InChI=1S/C7H4BrNS/c8-5-2-1-3-6-7(5)10-4-9-6/h1-4H
• InChIKey: HIHGDDIOQDNKSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-1,3-benzothiazole
• IUPAC Traditional name: 7-bromo-1,3-benzothiazole
• Synonyms: 7-Bromobenzothiazole

Database IDs

• CAS Number: 767-70-4
• PubChem SID: 180673095
• PubChem CID: 11521350

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8821225
• LogD (pH = 7.4): 2.8822231
• Log P: 2.8822243
• Molar Refractivity: 44.7515 cm^3
• Polarizability: 18.393236 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%