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Molecule
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
Identifiers
CAS Registry Number
74115-24-5
SMILES
Clc1ccccc1-c1nnc(-c2ccccc2Cl)nn1
InChI Key
UXADOQPNKNTIHB-UHFFFAOYSA-N
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
Names and Synonyms
- Clofentezine Synonym
- 1,2,4,5-Tetrazine, 3,6-bis(2-chlorophenyl)- Synonym
- 3,6-Bis(2-chlorophenyl)-1,2,4,5-tetrazine Synonym
- NC 21314 Synonym
- Apollo Synonym
- Apollo 50W Synonym
- Bisclofentezin Synonym
- Apollo (pesticide) Synonym
- Clofentezine Synonym
- Bisclofentezine Synonym
- Acaristop Synonym
- Apollo SOSC Synonym
- ManSiJing Synonym
- 3,6-Di-2-chlorophenyl-1,2,4,5-tetrazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 303.15 g/mol | CAS Common Chemistry |
| 303.152 g/mol | RDKit | |
| 303.146 g/mol | chempirical lib | |
| 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 |
| 49.44 Ų | chempirical lib | |
| LogP | 3.9074000000000018 | RDKit |
| 3.9074 | RDKit | |
| Molar Refractivity | 78.51400000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 302.01260161600004 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 |
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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 = 303.15 g/mol. Edit any field — others recompute live.
