4-(2H3)methyl-1H-1,2,3-benzotriazole

• ChemBase ID: 173336
• Molecular Formular: C7H7N3
• Molecular Mass: 133.15058
• Monoisotopic Mass: 133.06399724
• SMILES: c1ccc2c(c1C)nn[nH]2
• Canonical SMILES: Cc1cccc2c1nn[nH]2
• InChI: InChI=1S/C7H7N3/c1-5-3-2-4-6-7(5)9-10-8-6/h2-4H,1H3,(H,8,9,10)
• InChIKey: CMGDVUCDZOBDNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(^2H₃)methyl-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 4-(^2H₃)methyl-1H-1,2,3-benzotriazole
• Synonyms: 4-(Methyl-d3)-1H-benzotriazole; 7-(Methyl-d3)-1H-benzotriazole; 4-(Methyl-d3)-1,2,3-benzotriazole; 4-(Methyl-d3)-1H-benzo[d][1,2,3]triazole; 4-Methylbenzotriazole-d3

Database IDs

• PubChem SID: 164229246
• PubChem CID: 46782192

CALCULATED PROPERTIES

• Acid pKa: 8.934197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.81454
• LogD (pH = 7.4): 1.802502
• Log P: 1.8147036
• Molar Refractivity: 39.0993 cm^3
• Polarizability: 15.629251 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chlorform; Ethyl Acetate
• Apperance: Pale Yellow Solid
• Melting Point: 140-142°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M288782

A labelled benzotriazole derivative as corrosion inhibitor.

REFERENCES

• Gruden, C., et al.: Water Environ. Res., 73, 72 ( 2001), Cancilla, D., et al.: Environ. Toxicol. Chem., 22, 134 (2003)
• Hart, D., et al.: Microchem. J., 77, 9 (2003)
• Gruenheid, S., et al.: Water Res., 39, 3219 (2003)