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5-Chloro-1-Phenyl-1H-Tetrazole
CAS: 14210-25-4 | C7H5ClN4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14210-25-4
Molecular Formula:
C7H5ClN4
Molecular Mass:
180.60 g/mol
Names and Synonyms:
5-Chloro-1-Phenyl-1H-Tetrazole
1H-Tetrazole, 5-chloro-1-phenyl-
5-Chloro-1-phenyl-1H-tetrazole
5-Chloro-1-phenyltetrazole
1-Phenyl-5-chlorotetrazole
N-Phenyl-5-chlorotetrazole
Identifiers:
SMILES:
Clc1nnnn1-c1ccccc1
InChI:
InChI=1S/C7H5ClN4/c8-7-9-10-11-12(7)6-4-2-1-3-5-6/h1-5H
Key Properties
Melting Point
122-124 °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 | 180.60 g/mol | CAS Common Chemistry |
| 180.598 g/mol | RDKit | |
| 180.02027384 g/mol | RDKit | |
| 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 |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 43.6 Ų | RDKit |
| LogP | 1.3157 | RDKit |
| Molar Refractivity | 44.164000000000016 | RDKit |
