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

• ChemBase ID: 107907
• Molecular Formular: C7H7N3
• Molecular Mass: 133.15058
• Monoisotopic Mass: 133.06399724
• SMILES: Cc1ccc2[nH]nnc2c1
• Canonical SMILES: Cc1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)
• InChIKey: LRUDIIUSNGCQKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 1H-benzotriazole, 5-methyl-
• Synonyms: 5-Methyl-1H-benzotriazole; 5-Methyl-1H-benzo[d][1,2,3]triazole; 5-methyl-1h-benzotriazole; 5-Methyl-1H-benzo[d][1,2,3]triazole; 5-Tolyltriazole; 6-Methyl-1,2,3-benzotriazole; 6-Tolyltriazole; NSC 122012; TTA; Tolutriazole; 6-Methyl-1H-benzotriazole; 5-Methyl-1,2,3-benzotriazole; 5-METHYLBENZOTRIAZOLE; 5-甲基-1H-苯并三唑; 5-甲基-1H-苯三唑

Database IDs

• CAS Number: 136-85-6
• EC Number: 205-265-8
• MDL Number: MFCD00005702
• Beilstein Number: 116658
• PubChem SID: 162095107; 24851750
• PubChem CID: 8705

CALCULATED PROPERTIES

• Acid pKa: 8.855946
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.814503
• LogD (pH = 7.4): 1.800135
• Log P: 1.8147036
• Molar Refractivity: 39.0993 cm^3
• Polarizability: 15.54635 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Of-White Solid
• Melting Point: 77-79°C; 77-84°C; 80-82 °C(lit.)
• Boiling Point: 210-212 °C/12 mmHg(lit.); 210-212°C/12mm

Safety Information

• Storage Condition: Refrigerator
• RTECS: DM1400000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; R:22
• Safety Statements: 26; 26-36/37; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98% (HPLC); 98%; 98+%
• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C7H7N3

DETAILS

MP Biomedicals - 05205436

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 196304

Packaging
10 g in glass bottle
50 g in poly bottle

Toronto Research Chemicals - M288785

A potential nitrification inhibitor of urea fertilizer in agricultural soils.

REFERENCES

• Pillard, D., et al.: Environ. Toxicol. Chem., 14, 311 (1995)
• Call, H., et al.: J. Biotechnol., 53, 163 (1995)
• McCarty, G., et al.: Biol. Fertil. Soils, 29, 1 (1995)