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5-Methylbenzotriazole

CAS: 136-85-6 | C7H7N3

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number: 136-85-6
Molecular Formula: C7H7N3
Molecular Weight: 133.15400000000002 g/mol

Names and Synonyms:

5-Methylbenzotriazole
6-Methyl-1,2,3-benzotriazole
5-Methyl-1,2,3-benzotriazole
5-Methylbenzotriazole
6-Methyl-1H-benzotriazole
Benzotriazole, 5-methyl-
1H-Benzotriazole, 5-methyl-
5MBT
Verzone VT 120M
5M-BTA
5-Methyl-1H-benzo[d][1,2,3]triazole
NSC 122012
5-Tolyltriazole
TTA
6-Tolyltriazole
5-Methyl-1H-benzotriazole
Tolutriazole
1H-Benzotriazole, 6-methyl-

Identifiers:

SMILES:
Cc1ccc2nn[nH]c2c1
InChI:
InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)

Spectral Data

NMR, IR, and Mass spectral data

1H NMR
13C NMR
Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment
200 ppm 180 160 140 120 100 80 60 40 20 0 ppm
Shift (ppm) DEPT Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

External Resources

All Properties

Comprehensive physical and chemical properties

Molecular

Property Value Source
Molecular Weight 133.15400000000002 g/mol RDKit

Exact

Property Value Source
Exact Molecular Weight 133.063997224 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 10 count RDKit

Hydrogen

Property Value Source
Hydrogen Bond Acceptors 2 count RDKit
Hydrogen Bond Donors 1 count RDKit

Rotatable

Property Value Source
Rotatable Bonds 0 count RDKit

Aromatic

Property Value Source
Aromatic Ring Count 2 count RDKit

Topological

Property Value Source
Topological Polar Surface Area 41.57 Ų RDKit

Physical Properties

Property Value Source
LogP 1.26632 RDKit
molecular_mass 133.15 g/mol Legacy Database
cas-canonical-smile N1=NC=2C=C(C=CC2N1)C None Legacy Database
cas-inchi InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) None Legacy Database
cas-inchi-key InChIKey=LRUDIIUSNGCQKF-UHFFFAOYSA-N None Legacy Database
cas-name 5-Methylbenzotriazole None Legacy Database

Molar

Property Value Source
Molar Refractivity 38.6257 RDKit

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