Back to Search
2-Chloro-5-Nitrobenzotrifluoride
CAS: 777-37-7 | C7H3ClF3NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
777-37-7
Molecular Formula:
C7H3ClF3NO2
Molecular Mass:
225.55 g/mol
Names and Synonyms:
2-Chloro-5-Nitrobenzotrifluoride
Benzene, 1-chloro-4-nitro-2-(trifluoromethyl)-
Toluene, 2-chloro-α,α,α-trifluoro-5-nitro-
1-Chloro-4-nitro-2-(trifluoromethyl)benzene
2-Chloro-5-nitrobenzotrifluoride
4-Chloro-3-(trifluoromethyl)nitrobenzene
2-(Trifluoromethyl)-4-nitrochlorobenzene
3-(Trifluoromethyl)-4-chloronitrobenzene
2-Chloro-α,α,α-trifluoro-5-nitrotoluene
2-Chloro-5-nitro-1-trifluoromethylbenzene
2-Chloro-5-nitrotrifluoromethylbenzene
NSC 9467
1-Chloro-2-trifluoromethyl-4-nitrobenzene
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(Cl)c(C(F)(F)F)c1
InChI:
InChI=1S/C7H3ClF3NO2/c8-6-2-1-4(12(13)14)3-5(6)7(9,10)11/h1-3H
Key Properties
Boiling Point
232 °C
CAS Common Chemistry
Melting Point
22 °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 | 225.55 g/mol | CAS Common Chemistry |
| 225.55299999999994 g/mol | RDKit | |
| 224.980440676 g/mol | RDKit | |
| Boiling Point | 232 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(Cl)C(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H3ClF3NO2/c8-6-2-1-4(12(13)14)3-5(6)7(9,10)11/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=HQROXDLWVGFPDE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 22 °C | CAS Common Chemistry |
| Name | 2-Chloro-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 | 3.2670000000000003 | RDKit |
| Molar Refractivity | 43.1084 | RDKit |
