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5-(2-Chloroethyl)-2H-Tetrazole
CAS: 18755-46-9 | C3H5ClN4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18755-46-9
Molecular Formula:
C3H5ClN4
Molecular Mass:
132.55 g/mol
Names and Synonyms:
5-(2-Chloroethyl)-2H-Tetrazole
2H-Tetrazole, 5-(2-chloroethyl)-
5-(2-Chloroethyl)-1H-tetrazole
1H-Tetrazole, 5-(2-chloroethyl)-
5-(2-Chloroethyl)-2H-tetrazole
5-(2-Chloroethyl)tetrazole
Identifiers:
SMILES:
ClCCc1nn[nH]n1
InChI:
InChI=1S/C3H5ClN4/c4-2-1-3-5-7-8-6-3/h1-2H2,(H,5,6,7,8)
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 | 132.55 g/mol | CAS Common Chemistry |
| 132.554 g/mol | RDKit | |
| 132.02027384 g/mol | RDKit | |
| Canonical SMILES | ClCCC1=NN=NN1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H5ClN4/c4-2-1-3-5-7-8-6-3/h1-2H2,(H,5,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=YZQCWPFTAAUGPS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-(2-Chloroethyl)-2H-tetrazole | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.46 Ų | RDKit |
| LogP | -0.019000000000000072 | RDKit |
| Molar Refractivity | 28.60169999999999 | RDKit |
