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

• ChemBase ID: 288446
• Molecular Formular: C8H6BrNS
• Molecular Mass: 228.10894
• Monoisotopic Mass: 226.9404322
• SMILES: Cc1ccc2nc(Br)sc2c1
• Canonical SMILES: Cc1ccc2c(c1)sc(n2)Br
• InChI: InChI=1S/C8H6BrNS/c1-5-2-3-6-7(4-5)11-8(9)10-6/h2-4H,1H3
• InChIKey: YZIAUJNTXKPDHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3622-19-3
• MDL Number: MFCD07783784
• PubChem SID: 180673977
• PubChem CID: 11708414

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6909566
• LogD (pH = 7.4): 3.6909602
• Log P: 3.6909602
• Molar Refractivity: 49.7947 cm^3
• Polarizability: 20.224575 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%