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4-Nitrobenzotrifluoride
CAS: 402-54-0 | C7H4F3NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
402-54-0
Molecular Formula:
C7H4F3NO2
Molecular Mass:
191.11 g/mol
Names and Synonyms:
4-Nitrobenzotrifluoride
Benzene, 1-nitro-4-(trifluoromethyl)-
Toluene, α,α,α-trifluoro-p-nitro-
1-Nitro-4-(trifluoromethyl)benzene
p-Nitrobenzotrifluoride
α,α,α-Trifluoro-p-nitrotoluene
4-(Trifluoromethyl)nitrobenzene
p-Nitro(trifluoromethyl)benzene
p-(Trifluoromethyl)nitrobenzene
4-(Trifluoromethyl)-1-nitrobenzene
4-Nitrobenzotrifluoride
4-Nitro-1-(trifluoromethyl)benzene
NSC 159121
4-Nitro(trifluoromethyl)benzene
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(C(F)(F)F)cc1
InChI:
InChI=1S/C7H4F3NO2/c8-7(9,10)5-1-3-6(4-2-5)11(12)13/h1-4H
Key Properties
Boiling Point
82 °C
CAS Common Chemistry
Melting Point
39 °C
CAS Common Chemistry
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 | 191.11 g/mol | CAS Common Chemistry |
| 191.10799999999998 g/mol | RDKit | |
| 191.019413028 g/mol | RDKit | |
| Boiling Point | 82 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(C=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H4F3NO2/c8-7(9,10)5-1-3-6(4-2-5)11(12)13/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=XKYLCLMYQDFGKO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 39 °C | CAS Common Chemistry |
| Name | 4-Nitrobenzotrifluoride | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.613600000000001 | RDKit |
| Molar Refractivity | 38.09840000000001 | RDKit |
