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Clofentezine
CAS: 74115-24-5 | C14H8Cl2N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
74115-24-5
Molecular Formula:
C14H8Cl2N4
Molecular Mass:
303.15 g/mol
Names and Synonyms:
Clofentezine
1,2,4,5-Tetrazine, 3,6-bis(2-chlorophenyl)-
3,6-Bis(2-chlorophenyl)-1,2,4,5-tetrazine
NC 21314
Apollo
Apollo 50W
Bisclofentezin
Apollo (pesticide)
Clofentezine
Bisclofentezine
Acaristop
Apollo SOSC
ManSiJing
3,6-Di-2-chlorophenyl-1,2,4,5-tetrazine
Identifiers:
SMILES:
Clc1ccccc1-c1nnc(-c2ccccc2Cl)nn1
InChI:
InChI=1S/C14H8Cl2N4/c15-11-7-3-1-5-9(11)13-17-19-14(20-18-13)10-6-2-4-8-12(10)16/h1-8H
Key Properties
Melting Point
182 °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 | 303.15 g/mol | CAS Common Chemistry |
| 303.152 g/mol | RDKit | |
| 302.01260161600004 g/mol | RDKit | |
| Canonical SMILES | ClC=1C=CC=CC1C=2N=NC(=NN2)C3=CC=CC=C3Cl | CAS Common Chemistry |
| InChI | InChI=1S/C14H8Cl2N4/c15-11-7-3-1-5-9(11)13-17-19-14(20-18-13)10-6-2-4-8-12(10)16/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=UXADOQPNKNTIHB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 182 °C | CAS Common Chemistry |
| Name | Clofentezine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 51.56 Ų | RDKit |
| LogP | 3.9074000000000018 | RDKit |
| Molar Refractivity | 78.51400000000002 | RDKit |
