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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 |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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 |