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

• ChemBase ID: 69187
• Molecular Formular: C7H3BrClNS
• Molecular Mass: 248.52742
• Monoisotopic Mass: 246.88580978
• SMILES: s1c(nc2c1ccc(c2)Br)Cl
• Canonical SMILES: Brc1ccc2c(c1)nc(s2)Cl
• InChI: InChI=1S/C7H3BrClNS/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H
• InChIKey: CQHUAYKIQCBOKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-chloro-1,3-benzothiazole
• IUPAC Traditional name: 5-bromo-2-chloro-1,3-benzothiazole
• Synonyms: 5-Bromo-2-chlorobenzo[d]thiazole; 5-Bromo-2-chlorobenzothiazole

Database IDs

• CAS Number: 824403-26-1
• MDL Number: MFCD09749227
• PubChem SID: 162034916
• PubChem CID: 20251269

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7962372
• LogD (pH = 7.4): 3.7962387
• Log P: 3.7962387
• Molar Refractivity: 49.7774 cm^3
• Polarizability: 20.459747 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%