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Molecule
5-Chloro-1-Phenyl-1H-Tetrazole
CAS: 14210-25-4 · C7H5ClN4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14210-25-4
- Molecular Formula
- C7H5ClN4
- Molecular Mass
- 180.60 g/mol
Identifiers
CAS Registry Number
14210-25-4
SMILES
Clc1nnnn1-c1ccccc1
InChI Key
DHELIGKVOGTMGF-UHFFFAOYSA-N
InChI
InChI=1S/C7H5ClN4/c8-7-9-10-11-12(7)6-4-2-1-3-5-6/h1-5H
Names and Synonyms
- 5-Chloro-1-Phenyl-1H-Tetrazole Systematic Name
- 1H-Tetrazole, 5-chloro-1-phenyl- Synonym
- 5-Chloro-1-phenyl-1H-tetrazole Synonym
- 5-Chloro-1-phenyltetrazole Synonym
- 1-Phenyl-5-chlorotetrazole Synonym
- N-Phenyl-5-chlorotetrazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.60 g/mol | CAS Common Chemistry |
| 180.598 g/mol | RDKit | |
| 180.595 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=NN=NN1C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClN4/c8-7-9-10-11-12(7)6-4-2-1-3-5-6/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=DHELIGKVOGTMGF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 122-124 °C | CAS Common Chemistry |
| Name | 5-Chloro-1-phenyl-1H-tetrazole | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 43.6 Ų | RDKit |
| 40.09 Ų | chempirical lib | |
| LogP | 1.3157 | RDKit |
| Molar Refractivity | 44.164000000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 180.02027384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 180.60 g/mol. Edit any field — others recompute live.
