Back to Search
Ethyl 1-(4-Chlorophenyl)-5-(Trifluoromethyl)-1H-Pyrazole-4-Carboxylate
CAS: 112055-36-4 | C13H10ClF3N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
112055-36-4
Molecular Formula:
C13H10ClF3N2O2
Molecular Mass:
318.68 g/mol
Names and Synonyms:
Ethyl 1-(4-Chlorophenyl)-5-(Trifluoromethyl)-1H-Pyrazole-4-Carboxylate
1H-Pyrazole-4-carboxylic acid, 1-(4-chlorophenyl)-5-(trifluoromethyl)-, ethyl ester
Ethyl 1-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
1-(4-Chlorophenyl)-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChI:
InChI=1S/C13H10ClF3N2O2/c1-2-21-12(20)10-7-18-19(11(10)13(15,16)17)9-5-3-8(14)4-6-9/h3-7H,2H2,1H3
Key Properties
Melting Point
51-53 °C @ Solvent: Hexane
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 | 318.68 g/mol | CAS Common Chemistry |
| 318.682 g/mol | RDKit | |
| 318.0382899 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C=1C=NN(C2=CC=C(Cl)C=C2)C1C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C13H10ClF3N2O2/c1-2-21-12(20)10-7-18-19(11(10)13(15,16)17)9-5-3-8(14)4-6-9/h3-7H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AXOBLWLBBFCXOG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 51-53 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | Ethyl 1-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 44.12 Ų | RDKit |
| LogP | 3.7212000000000014 | RDKit |
| Molar Refractivity | 69.53250000000001 | RDKit |
