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1-Chloro-2-Nitro-4-(Trifluoromethyl)Benzene
CAS: 121-17-5 | C7H3ClF3NO2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
121-17-5
Molecular Formula:
C7H3ClF3NO2
Molecular Mass:
225.55 g/mol
Names and Synonyms:
1-Chloro-2-Nitro-4-(Trifluoromethyl)Benzene
Benzene, 1-chloro-2-nitro-4-(trifluoromethyl)-
Toluene, 4-chloro-α,α,α-trifluoro-3-nitro-
1-Chloro-2-nitro-4-(trifluoromethyl)benzene
4-Chloro-α,α,α-trifluoro-3-nitrotoluene
3-Nitro-4-chloro-1-(trifluoromethyl)benzene
4-Chloro-3-nitrobenzotrifluoride
2-Nitro-4-(trifluoromethyl)-1-chlorobenzene
4-Chloro-3-nitro-1-(trifluoromethyl)benzene
2-Nitro-4-(trifluoromethyl)chlorobenzene
2-Chloro-5-(trifluoromethyl)nitrobenzene
(3-Nitro-4-chlorophenyl)trifluoromethane
2-Chloro-5-(trifluoromethyl)-1-nitrobenzene
3-Nitro-4-chlorobenzotrifluoride
6-Chloro-3-(trifluoromethyl)nitrobenzene
1-Chloro-4-trifluoromethyl-2-nitrobenzene
4-Trifluoromethyl-2-nitrochlorobenzene
NSC 8760
Identifiers:
SMILES:
O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cl
InChI:
InChI=1S/C7H3ClF3NO2/c8-5-2-1-4(7(9,10)11)3-6(5)12(13)14/h1-3H
Key Properties
Boiling Point
222 °C
CAS Common Chemistry
Melting Point
-2.5 °C
CAS Common Chemistry
Density
1.54 g/cm³
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 |
| 225.553 g/mol | RDKit | |
| 224.980440676 g/mol | RDKit | |
| Density | 1.54 g/cm³ | CAS Common Chemistry |
| 1.5421 g/cm3 @ Temp: 21 °C | CAS Common Chemistry | |
| Boiling Point | 222 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC(=CC=C1Cl)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H3ClF3NO2/c8-5-2-1-4(7(9,10)11)3-6(5)12(13)14/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=TZGFQIXRVUHDLE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -2.5 °C | CAS Common Chemistry |
| Name | 1-Chloro-2-nitro-4-(trifluoromethyl)benzene | 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 | 43.10840000000001 | RDKit |
