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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
1H-Benzotriazole
Azimidobenzene
Aziminobenzene
1,2-Aminoazophenylene
Benzene azimide
Benzisotriazole
1,2,3-Benzotriazole
2,3-Diazaindole
1,2,3-Triazaindene
1,2,3-Triaza-1H-indene
1H-1,2,3-Benzotriazole
Cobratec 99
BT 120
CVI
Entek
1,2,3-1H-Benzotriazole
Cobratec 35G
ISK 3
Irgastab I 489
D 32-108
Verzone Crystal
BTA
BT 120 (lubricant additive)
Seetec BT
NSC 3058
Seetec BT-R
C.V.I. Liquid
M 318
Kemitec TT
Rusmin R
BLS 1326
HY 2
B 0094
LT 02
Verzone Crystal 120
T 706
Benzotriazole R
Miracle HP 16
TH-BTA
1H-Benzo[d]-1,2,3-triazole
Preventol BZT
Fujilite BT 20NM
BT 120SG
Irgamet BTZ
RC 8239
Kemitec BT-P
Wintrol B-FG
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 |
