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Molecule
4-Bromo-3-(Trifluoromethyl)-1H-Pyrazole
CAS: 19968-17-3 · C4H2BrF3N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19968-17-3
- Molecular Formula
- C4H2BrF3N2
- Molecular Mass
- 214.97 g/mol
Identifiers
CAS Registry Number
19968-17-3
SMILES
FC(F)(F)c1n[nH]cc1Br
InChI Key
JTHNMRUVJDWVMJ-UHFFFAOYSA-N
InChI
InChI=1S/C4H2BrF3N2/c5-2-1-9-10-3(2)4(6,7)8/h1H,(H,9,10)
Names and Synonyms
- 4-Bromo-3-(Trifluoromethyl)-1H-Pyrazole Systematic Name
- 1H-Pyrazole, 4-bromo-3-(trifluoromethyl)- Synonym
- Pyrazole, 4-bromo-3-(trifluoromethyl)- Synonym
- 4-Bromo-3-(trifluoromethyl)-1H-pyrazole Synonym
- 4-Bromo-3-trifluoromethyl-1H-pyrazole Synonym
- 4-Bromo-5-trifluoromethyl-1H-pyrazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.97 g/mol | CAS Common Chemistry |
| 214.972 g/mol | RDKit | |
| 215.98 g/mol | chempirical lib | |
| Canonical SMILES | FC(F)(F)C1=NNC=C1Br | CAS Common Chemistry |
| InChI | InChI=1S/C4H2BrF3N2/c5-2-1-9-10-3(2)4(6,7)8/h1H,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=JTHNMRUVJDWVMJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 108 °C | CAS Common Chemistry |
| Name | 4-Bromo-3-(trifluoromethyl)-1H-pyrazole | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 2.191 | RDKit |
| 1.99 | chempirical lib | |
| Molar Refractivity | 31.2897 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 213.935344824 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 214.97 g/mol. Edit any field — others recompute live.
