4-methyl-1H-1,2,3-benzotriazole

• ChemBase ID: 34382
• Molecular Formular: C7H7N3
• Molecular Mass: 133.15058
• Monoisotopic Mass: 133.06399724
• SMILES: c1ccc2[nH]nnc2c1C
• 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-methyl-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 4-methyl-1H-1,2,3-benzotriazole
• Synonyms: 4-Methyl-1H-1,2,3-benzotriazole; 4-Methyl-1H-benzotriazole; 4-Methyl-1H-benzotriazole; 7-Methyl-1H-benzotriazole; 4-Methyl-1,2,3-benzotriazole; 4-Methyl-1H-benzo[d][1,2,3]triazole; 4-Methylbenzotriazole

Database IDs

• CAS Number: 29878-31-7
• EC Number: 249-921-1
• MDL Number: MFCD00035800
• Beilstein Number: 119183
• PubChem SID: 160997689
• PubChem CID: 122499

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: 15.547106 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Brown Solid
• Melting Point: 139-143°C; 141-146 °C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/22-36-52/53
• Safety Statements: 26-61
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319-H332-H412
• GHS Precautionary statements: P273-P305 + P351 + P338

Product Information

• Purity: ≥90.0% (HPLC)
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C7H7N3

DETAILS

Toronto Research Chemicals - M288780

A 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)