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5-Amino-1-[2,6-Dichloro-4-(Trifluoromethyl)Phenyl]-1H-Pyrazole-3-Carbonitrile
CAS: 120068-79-3 | C11H5Cl2F3N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
120068-79-3
Molecular Formula:
C11H5Cl2F3N4
Molecular Mass:
321.09 g/mol
Names and Synonyms:
5-Amino-1-[2,6-Dichloro-4-(Trifluoromethyl)Phenyl]-1H-Pyrazole-3-Carbonitrile
1H-Pyrazole-3-carbonitrile, 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-
5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazole-3-carbonitrile
5-Amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole
5-Amino-1-(2,6-dichloro-4-trifluoromethylphenyl)-3-cyanopyrazole
1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-3-cyano-5-aminopyrazole
5-Amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazole
Fipronil-detrifluoromethylsulfinyl
Identifiers:
SMILES:
N#Cc1cc(N)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1
InChI:
InChI=1S/C11H5Cl2F3N4/c12-7-1-5(11(14,15)16)2-8(13)10(7)20-9(18)3-6(4-17)19-20/h1-3H,18H2
Key Properties
Melting Point
132-141 °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 | 321.09 g/mol | CAS Common Chemistry |
| 321.089 g/mol | RDKit | |
| 319.98433618 g/mol | RDKit | |
| Canonical SMILES | N#CC1=NN(C(N)=C1)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C11H5Cl2F3N4/c12-7-1-5(11(14,15)16)2-8(13)10(7)20-9(18)3-6(4-17)19-20/h1-3H,18H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QPZYPAMYHBOUTC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 132-141 °C | CAS Common Chemistry |
| Name | 5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazole-3-carbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 67.63 Ų | RDKit |
| LogP | 3.6517800000000005 | RDKit |
| Molar Refractivity | 67.7134 | RDKit |
