5-(bromomethyl)-1-methyl-1H-1,2,3-benzotriazole

• ChemBase ID: 68800
• Molecular Formular: C8H8BrN3
• Molecular Mass: 226.07322
• Monoisotopic Mass: 224.99015927
• SMILES: n1(nnc2c1ccc(c2)CBr)C
• Canonical SMILES: BrCc1ccc2c(c1)nnn2C
• InChI: InChI=1S/C8H8BrN3/c1-12-8-3-2-6(5-9)4-7(8)10-11-12/h2-4H,5H2,1H3
• InChIKey: OSUZHHPMRAIJDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(bromomethyl)-1-methyl-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-(bromomethyl)-1-methyl-1,2,3-benzotriazole
• Synonyms: 5-(bromomethyl)-1-methyl-1H-1,2,3-benzotriazole; 5-(Bromomethyl)-1-methyl-1H-benzo[d][1,2,3]triazole

Database IDs

• CAS Number: 499770-76-2
• MDL Number: MFCD03407338
• PubChem SID: 162034530
• PubChem CID: 2795418

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.197692
• LogD (pH = 7.4): 2.1976955
• Log P: 2.1976955
• Molar Refractivity: 62.1245 cm^3
• Polarizability: 20.025259 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%