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

• ChemBase ID: 68458
• Molecular Formular: C8H6BrNS
• Molecular Mass: 228.10894
• Monoisotopic Mass: 226.9404322
• SMILES: s1c(nc2c1ccc(c2)Br)C
• Canonical SMILES: Brc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C8H6BrNS/c1-5-10-7-4-6(9)2-3-8(7)11-5/h2-4H,1H3
• InChIKey: OLQKNZNXLBILDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methyl-1,3-benzothiazole
• IUPAC Traditional name: 5-bromo-2-methyl-1,3-benzothiazole
• Synonyms: 5-Bromo-2-methylbenzothiazole

Database IDs

• CAS Number: 63837-11-6
• MDL Number: MFCD00603096
• PubChem SID: 162034189
• PubChem CID: 3017457

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0045023
• LogD (pH = 7.4): 3.0052793
• Log P: 3.005289
• Molar Refractivity: 49.1922 cm^3
• Polarizability: 20.12658 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+%