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1-Phenyl-5-(Trifluoromethyl)-1H-Pyrazole-4-Carbonyl Chloride
CAS: 175137-14-1 | C11H6ClF3N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
175137-14-1
Molecular Formula:
C11H6ClF3N2O
Molecular Mass:
274.63 g/mol
Names and Synonyms:
1-Phenyl-5-(Trifluoromethyl)-1H-Pyrazole-4-Carbonyl Chloride
1H-Pyrazole-4-carbonyl chloride, 1-phenyl-5-(trifluoromethyl)-
1-Phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride
1-Phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl chloride
1-Phenyl-5-trifluoromethyl-1H-pyrazole-4-carbonyl chloride
Identifiers:
SMILES:
O=C(Cl)c1cnn(-c2ccccc2)c1C(F)(F)F
InChI:
InChI=1S/C11H6ClF3N2O/c12-10(18)8-6-16-17(9(8)11(13,14)15)7-4-2-1-3-5-7/h1-6H
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 | 274.63 g/mol | CAS Common Chemistry |
| 274.629 g/mol | RDKit | |
| 274.012075152 g/mol | RDKit | |
| Canonical SMILES | O=C(Cl)C=1C=NN(C=2C=CC=CC2)C1C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C11H6ClF3N2O/c12-10(18)8-6-16-17(9(8)11(13,14)15)7-4-2-1-3-5-7/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=FSZPLNSWCMTQRJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 34.89 Ų | RDKit |
| LogP | 3.270100000000001 | RDKit |
| Molar Refractivity | 58.749500000000005 | RDKit |
