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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 Mass:
119.13 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)
Key Properties
Boiling Point
159 °C @ Press: 2 Torr
CAS Common Chemistry
Melting Point
98.5 °C
CAS Common Chemistry
Density
1.36 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 119.13 g/mol | CAS Common Chemistry |
| 119.127 g/mol | RDKit | |
| 119.04834715999999 g/mol | RDKit | |
| Density | 1.36 g/cm³ | CAS Common Chemistry |
| 1.36 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzotriazole | CAS Common Chemistry |
| Boiling Point | 159 °C @ Press: 2 Torr | CAS Common Chemistry |
| Canonical SMILES | N1=NC=2C=CC=CC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=QRUDEWIWKLJBPS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98.5 °C | CAS Common Chemistry |
| Name | 1H-Benzotriazole | CAS Common Chemistry |
| Benzotriazole | CAS Common Chemistry | |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 41.57 Ų | RDKit |
| LogP | 0.9578999999999998 | RDKit |
| Molar Refractivity | 33.88869999999999 | RDKit |
