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Molecule
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
Identifiers
CAS Registry Number
18755-46-9
SMILES
ClCCc1nn[nH]n1
InChI Key
YZQCWPFTAAUGPS-UHFFFAOYSA-N
InChI
InChI=1S/C3H5ClN4/c4-2-1-3-5-7-8-6-3/h1-2H2,(H,5,6,7,8)
Names and Synonyms
- 5-(2-Chloroethyl)-2H-Tetrazole Systematic Name
- 2H-Tetrazole, 5-(2-chloroethyl)- Synonym
- 5-(2-Chloroethyl)-1H-tetrazole Synonym
- 1H-Tetrazole, 5-(2-chloroethyl)- Synonym
- 5-(2-Chloroethyl)-2H-tetrazole Synonym
- 5-(2-Chloroethyl)tetrazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.55 g/mol | CAS Common Chemistry |
| 132.554 g/mol | RDKit | |
| 133.559 g/mol | chempirical lib | |
| 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 |
| -0.019 | RDKit | |
| Molar Refractivity | 28.60169999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 132.02027384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 132.55 g/mol. Edit any field — others recompute live.
