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5-Chlorobenzotriazole
CAS: 94-97-3 | C6H4ClN3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
94-97-3
Molecular Formula:
C6H4ClN3
Molecular Mass:
153.57 g/mol
Names and Synonyms:
5-Chlorobenzotriazole
1H-Benzotriazole, 6-chloro-
1H-Benzotriazole, 5-chloro-
Benzotriazole, 5-chloro-
6-Chloro-1H-benzotriazole
5-Chlorobenzotriazole
6-Chlorobenzotriazole
5-Chloro-1H-benzotriazole
NSC 16507
NSC 58361
5-Chloro-1H-benzo[d][1,2,3]triazole
Identifiers:
SMILES:
Clc1ccc2nn[nH]c2c1
InChI:
InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10)
Key Properties
Melting Point
155 °C
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 | 153.57 g/mol | CAS Common Chemistry |
| 153.572 g/mol | RDKit | |
| 153.009374808 g/mol | RDKit | |
| Canonical SMILES | ClC=1C=CC=2NN=NC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=PZBQVZFITSVHAW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 155 °C | CAS Common Chemistry |
| Name | 5-Chlorobenzotriazole | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.6112999999999995 | RDKit |
| Molar Refractivity | 38.8987 | RDKit |
