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Molecule
5-Chlorobenzotriazole
CAS: 94-97-3 · C6H4ClN3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 94-97-3
- Molecular Formula
- C6H4ClN3
- Molecular Mass
- 153.57 g/mol
Identifiers
CAS Registry Number
94-97-3
SMILES
Clc1ccc2nn[nH]c2c1
InChI Key
PZBQVZFITSVHAW-UHFFFAOYSA-N
InChI
InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10)
Names and Synonyms
- 5-Chlorobenzotriazole Synonym
- 1H-Benzotriazole, 6-chloro- Synonym
- 1H-Benzotriazole, 5-chloro- Synonym
- Benzotriazole, 5-chloro- Synonym
- 6-Chloro-1H-benzotriazole Synonym
- 5-Chlorobenzotriazole Synonym
- 6-Chlorobenzotriazole Synonym
- 5-Chloro-1H-benzotriazole Synonym
- NSC 16507 Synonym
- NSC 58361 Synonym
- 5-Chloro-1H-benzo[d][1,2,3]triazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.57 g/mol | CAS Common Chemistry |
| 153.572 g/mol | RDKit | |
| 154.577 g/mol | chempirical lib | |
| 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 |
| 1.6113 | RDKit | |
| Molar Refractivity | 38.8987 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 153.009374808 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 153.57 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4ClN3.
