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5-Chloro-2-Nitrobenzotrifluoride
CAS: 118-83-2 | C7H3ClF3NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
118-83-2
Molecular Formula:
C7H3ClF3NO2
Molecular Mass:
225.55 g/mol
Names and Synonyms:
5-Chloro-2-Nitrobenzotrifluoride
Benzene, 4-chloro-1-nitro-2-(trifluoromethyl)-
Toluene, 5-chloro-α,α,α-trifluoro-2-nitro-
4-Chloro-1-nitro-2-(trifluoromethyl)benzene
4-Chloro-2-(trifluoromethyl)nitrobenzene
5-Chloro-2-nitrobenzotrifluoride
5-Chloro-2-nitro(trifluoromethyl)benzene
5-Chloro-2-nitro-1-(trifluoromethyl)benzene
5-Chloro-α,α,α-trifluoro-2-nitrotoluene
2-Nitro-5-chlorobenzotrifluoride
4-Nitro-3-trifluoromethyl-1-chlorobenzene
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(Cl)cc1C(F)(F)F
InChI:
InChI=1S/C7H3ClF3NO2/c8-4-1-2-6(12(13)14)5(3-4)7(9,10)11/h1-3H
Key Properties
Boiling Point
1.526 °C
CAS Common Chemistry
Melting Point
21-22 °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 | 1.526 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(Cl)C=C1C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H3ClF3NO2/c8-4-1-2-6(12(13)14)5(3-4)7(9,10)11/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=CFPIGEXZPWTNOR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 21-22 °C | CAS Common Chemistry |
| Name | 5-Chloro-2-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 |
