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Benzotriazole
CAS: 95-14-7 | C6H5N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
95-14-7
Molecular Formula:
C6H5N3
Molecular Weight:
119.127 g/mol
Names and Synonyms:
Benzotriazole
Synonym
1H-Benzotriazole
Synonym
Azimidobenzene
Synonym
Aziminobenzene
Synonym
1,2-Aminoazophenylene
Synonym
Benzene azimide
Synonym
Benzisotriazole
Synonym
1,2,3-Benzotriazole
Synonym
2,3-Diazaindole
Synonym
1,2,3-Triazaindene
Synonym
1,2,3-Triaza-1H-indene
Synonym
1H-1,2,3-Benzotriazole
Synonym
Cobratec 99
Synonym
BT 120
Synonym
CVI
Synonym
Entek
Synonym
1,2,3-1H-Benzotriazole
Synonym
Cobratec 35G
Synonym
ISK 3
Synonym
Irgastab I 489
Synonym
D 32-108
Synonym
Verzone Crystal
Synonym
BTA
Synonym
BT 120 (lubricant additive)
Synonym
Seetec BT
Synonym
NSC 3058
Synonym
Seetec BT-R
Synonym
C.V.I. Liquid
Synonym
M 318
Synonym
Kemitec TT
Synonym
Rusmin R
Synonym
BLS 1326
Synonym
HY 2
Synonym
B 0094
Synonym
LT 02
Synonym
Verzone Crystal 120
Synonym
T 706
Synonym
Benzotriazole R
Synonym
Miracle HP 16
Synonym
TH-BTA
Synonym
1H-Benzo[d]-1,2,3-triazole
Synonym
Preventol BZT
Synonym
Fujilite BT 20NM
Synonym
BT 120SG
Synonym
Irgamet BTZ
Synonym
RC 8239
Synonym
Kemitec BT-P
Synonym
Wintrol B-FG
Synonym
Identifiers:
SMILES:
c1ccc2[nH]nnc2c1
InChI:
InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)
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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 119.127 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 119.04834715999999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 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 | 0.9578999999999998 | RDKit |
| molecular_mass | 119.13 g/mol | Legacy Database |
| density | 1.36 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Benzotriazole None | Legacy Database |
| cas-boiling-point | 159 °C @ Press: 2 Torr None | Legacy Database |
| cas-canonical-smile | N1=NC=2C=CC=CC2N1 None | Legacy Database |
| cas-density | 1.36 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=QRUDEWIWKLJBPS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 98.5 °C None | Legacy Database |
| cas-name | 1H-Benzotriazole None | Legacy Database |
| wikipedia-name | Benzotriazole None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.88869999999999 | RDKit |