6-bromo-1-methyl-1H-1,2,3-benzotriazole

• ChemBase ID: 294771
• Molecular Formular: C7H6BrN3
• Molecular Mass: 212.04664
• Monoisotopic Mass: 210.97450921
• SMILES: Cn1nnc2ccc(Br)cc12
• Canonical SMILES: Brc1ccc2c(c1)n(C)nn2
• InChI: InChI=1S/C7H6BrN3/c1-11-7-4-5(8)2-3-6(7)9-10-11/h2-4H,1H3
• InChIKey: GPKHIVIGTSWNRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1-methyl-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 6-bromo-1-methyl-1,2,3-benzotriazole
• Synonyms: 6-Bromo-1-methyl-1H-benzo[d][1,2,3]triazole

Database IDs

• CAS Number: 1083181-43-4
• MDL Number: MFCD11559050
• PubChem SID: 180680302
• PubChem CID: 53393378

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.193707
• LogD (pH = 7.4): 2.1937108
• Log P: 2.1937108
• Molar Refractivity: 56.8969 cm^3
• Polarizability: 18.301231 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%