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

• ChemBase ID: 52488
• Molecular Formular: C7H7N3
• Molecular Mass: 133.15058
• Monoisotopic Mass: 133.06399724
• SMILES: n1(nnc2c1cccc2)C
• Canonical SMILES: Cn1nnc2c1cccc2
• InChI: InChI=1S/C7H7N3/c1-10-7-5-3-2-4-6(7)8-9-10/h2-5H,1H3
• InChIKey: HXQHRUJXQJEGER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 1-methylbenzotriazole
• Synonyms: 1-Methylbenzotriazole; 1-Methyl-1H-benzotriazole; 1-Methyl-1H-benzo[d][1,2,3]triazole; 1-methyl-1h-benzotriazole; 1-甲基-1H-苯并三唑

Database IDs

• CAS Number: 13351-73-0
• EC Number: 236-401-4
• MDL Number: MFCD00014572
• Beilstein Number: 118900
• PubChem SID: 162057251
• PubChem CID: 25902

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4249539
• LogD (pH = 7.4): 1.4249582
• Log P: 1.4249582
• Molar Refractivity: 49.2741 cm^3
• Polarizability: 15.545722 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-66°C; 64-65°C

Safety Information

• Storage Warning: IRRITANT
• RTECS: DM1330000
• TSCA Listed: false; 否

Product Information

• Purity: 98%; 98+%

REFERENCES

• Can be lithiated on the methyl group; the lithio-derivative can be reacted with electrophilic species: Liebigs Ann. Chem., 1,7 (1994).