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2-Bromo-5-Nitrobenzotrifluoride
CAS: 367-67-9 | C7H3BrF3NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
367-67-9
Molecular Formula:
C7H3BrF3NO2
Molecular Mass:
270.00 g/mol
Names and Synonyms:
2-Bromo-5-Nitrobenzotrifluoride
Benzene, 1-bromo-4-nitro-2-(trifluoromethyl)-
Toluene, 2-bromo-α,α,α-trifluoro-5-nitro-
1-Bromo-4-nitro-2-(trifluoromethyl)benzene
2-Bromo-5-nitrobenzotrifluoride
4-Bromo-3-trifluoromethylnitrobenzene
2-Trifluoromethyl-4-nitrobromobenzene
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(Br)c(C(F)(F)F)c1
InChI:
InChI=1S/C7H3BrF3NO2/c8-6-2-1-4(12(13)14)3-5(6)7(9,10)11/h1-3H
Key Properties
Boiling Point
87-88 °C @ Press: 2.5-3 Torr
CAS Common Chemistry
Melting Point
46-48 °C @ Solvent: Water, Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 270.00 g/mol | CAS Common Chemistry |
| 270.00399999999996 g/mol | RDKit | |
| 268.92992509600003 g/mol | RDKit | |
| Boiling Point | 87-88 °C @ Press: 2.5-3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(Br)C(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H3BrF3NO2/c8-6-2-1-4(12(13)14)3-5(6)7(9,10)11/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=SXEQQBBOAMHOID-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 46-48 °C @ Solvent: Water, Ethanol | CAS Common Chemistry |
| Name | 2-Bromo-5-nitrobenzotrifluoride | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 3.376100000000001 | RDKit |
| Molar Refractivity | 45.7984 | RDKit |
