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Molecule
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
Identifiers
CAS Registry Number
175137-14-1
SMILES
O=C(Cl)c1cnn(-c2ccccc2)c1C(F)(F)F
InChI Key
FSZPLNSWCMTQRJ-UHFFFAOYSA-N
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
Names and Synonyms
- 1-Phenyl-5-(Trifluoromethyl)-1H-Pyrazole-4-Carbonyl Chloride Synonym
- 1H-Pyrazole-4-carbonyl chloride, 1-phenyl-5-(trifluoromethyl)- Synonym
- 1-Phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride Synonym
- 1-Phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl chloride Synonym
- 1-Phenyl-5-trifluoromethyl-1H-pyrazole-4-carbonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 274.63 g/mol | CAS Common Chemistry |
| 274.629 g/mol | RDKit | |
| 275.634 g/mol | chempirical lib | |
| 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 |
| 2 | 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 |
| 3.2701 | RDKit | |
| Molar Refractivity | 58.749500000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| Exact Mass | 274.012075152 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 274.63 g/mol. Edit any field — others recompute live.
