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5-(2,3-Dichlorophenyl)-2H-Tetrazole
CAS: 175205-12-6 | C7H4Cl2N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
175205-12-6
Molecular Formula:
C7H4Cl2N4
Molecular Mass:
215.04 g/mol
Names and Synonyms:
5-(2,3-Dichlorophenyl)-2H-Tetrazole
2H-Tetrazole, 5-(2,3-dichlorophenyl)-
1H-Tetrazole, 5-(2,3-dichlorophenyl)-
5-(2,3-Dichlorophenyl)-2H-tetrazole
5-[2,3-Dichlorophenyl]tetrazole
5-(2,3-Dichlorophenyl)-1H-tetrazole
Identifiers:
SMILES:
Clc1cccc(-c2nn[nH]n2)c1Cl
InChI:
InChI=1S/C7H4Cl2N4/c8-5-3-1-2-4(6(5)9)7-10-12-13-11-7/h1-3H,(H,10,11,12,13)
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 | 215.04 g/mol | CAS Common Chemistry |
| 215.043 g/mol | RDKit | |
| 213.98130148799999 g/mol | RDKit | |
| Canonical SMILES | ClC1=CC=CC(=C1Cl)C2=NN=NN2 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4Cl2N4/c8-5-3-1-2-4(6(5)9)7-10-12-13-11-7/h1-3H,(H,10,11,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=OICQEAMHYWSULT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-(2,3-Dichlorophenyl)-2H-tetrazole | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.46 Ų | RDKit |
| LogP | 2.1734999999999998 | RDKit |
| Molar Refractivity | 49.633700000000005 | RDKit |
