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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 Weight:
153.572 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)
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 153.572 g/mol | RDKit |
| Exact | Exact Molecular Weight | 153.009374808 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 2 count | RDKit |
| Topological | Topological Polar Surface Area | 41.57 Ų | RDKit |
| Physical Properties | LogP | 1.6112999999999995 | RDKit |
| molecular_mass | 153.57 g/mol | Legacy Database | |
| cas-canonical-smile | ClC=1C=CC=2NN=NC2C1 | Legacy Database | |
| cas-inchi | InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10) | Legacy Database | |
| cas-inchi-key | InChIKey=PZBQVZFITSVHAW-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 155 °C | Legacy Database | |
| cas-name | 5-Chlorobenzotriazole | Legacy Database | |
| Molar | Molar Refractivity | 38.8987 | RDKit |
