5-bromo-1,3-benzothiazole

• ChemBase ID: 68220
• Molecular Formular: C7H4BrNS
• Molecular Mass: 214.08236
• Monoisotopic Mass: 212.92478213
• SMILES: s1cnc2c1ccc(c2)Br
• Canonical SMILES: Brc1ccc2c(c1)ncs2
• InChI: InChI=1S/C7H4BrNS/c8-5-1-2-7-6(3-5)9-4-10-7/h1-4H
• InChIKey: KFDDRUWQFQJGNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,3-benzothiazole
• IUPAC Traditional name: 5-bromo-1,3-benzothiazole
• Synonyms: 5-Bromobenzothiazole

Database IDs

• CAS Number: 53218-26-1; 768-11-6
• MDL Number: MFCD03001442
• PubChem SID: 162033952
• PubChem CID: 3610155

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8821192
• LogD (pH = 7.4): 2.8822231
• Log P: 2.8822243
• Molar Refractivity: 44.7515 cm^3
• Polarizability: 18.384933 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+%; 98%