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2-Nitro-4-(Trifluoromethyl)Benzonitrile
CAS: 778-94-9 | C8H3F3N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
778-94-9
Molecular Formula:
C8H3F3N2O2
Molecular Mass:
216.12 g/mol
Names and Synonyms:
2-Nitro-4-(Trifluoromethyl)Benzonitrile
Benzonitrile, 2-nitro-4-(trifluoromethyl)-
p-Tolunitrile, α,α,α-trifluoro-2-nitro-
2-Nitro-4-(trifluoromethyl)benzonitrile
2-Nitro-4-trifluoromethylbenzonitrile
NSC 88323
2-Nitro-4-(trifluoromethyl)benzenecarbonitrile
Identifiers:
SMILES:
N#Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChI:
InChI=1S/C8H3F3N2O2/c9-8(10,11)6-2-1-5(4-12)7(3-6)13(14)15/h1-3H
Key Properties
Boiling Point
156-158 °C @ Press: 18-19 Torr
CAS Common Chemistry
Melting Point
47-48 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 216.12 g/mol | CAS Common Chemistry |
| 216.118 g/mol | RDKit | |
| 216.014661996 g/mol | RDKit | |
| Boiling Point | 156-158 °C @ Press: 18-19 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CC1=CC=C(C=C1N(=O)=O)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H3F3N2O2/c9-8(10,11)6-2-1-5(4-12)7(3-6)13(14)15/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=BQCWLXXZTCLGSZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 47-48 °C | CAS Common Chemistry |
| Name | 2-Nitro-4-(trifluoromethyl)benzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.92999999999999 Ų | RDKit |
| LogP | 2.4852800000000004 | RDKit |
| Molar Refractivity | 42.8134 | RDKit |
