2-bromo-4-methyl-1,3-benzothiazole

• ChemBase ID: 812662
• Molecular Formular: C8H6BrNS
• Molecular Mass: 228.10894
• Monoisotopic Mass: 226.9404322
• SMILES: c12sc(nc1c(ccc2)C)Br
• Canonical SMILES: Brc1sc2c(n1)c(C)ccc2
• InChI: InChI=1S/C8H6BrNS/c1-5-3-2-4-6-7(5)10-8(9)11-6/h2-4H,1H3
• InChIKey: YDBIDZHRJCRSKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-methyl-1,3-benzothiazole
• IUPAC Traditional name: 2-bromo-4-methyl-1,3-benzothiazole
• Synonyms: 2-BROMO-4-METHYLBENZOTHIAZOLE

Database IDs

• CAS Number: 73443-76-2

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6909559
• LogD (pH = 7.4): 3.6909602
• Log P: 3.6909602
• Molar Refractivity: 49.7947 cm^3
• Polarizability: 20.225534 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%