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3-Chloro-4-Nitrobenzotrifluoride
CAS: 402-11-9 | C7H3ClF3NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
402-11-9
Molecular Formula:
C7H3ClF3NO2
Molecular Mass:
225.55 g/mol
Names and Synonyms:
3-Chloro-4-Nitrobenzotrifluoride
Benzene, 2-chloro-1-nitro-4-(trifluoromethyl)-
Toluene, 3-chloro-4-nitro-α,α,α-trifluoro-
2-Chloro-1-nitro-4-(trifluoromethyl)benzene
3-Chloro-4-nitrobenzotrifluoride
2-Chloro-4-(trifluoromethyl)-1-nitrobenzene
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(C(F)(F)F)cc1Cl
InChI:
InChI=1S/C7H3ClF3NO2/c8-5-3-4(7(9,10)11)1-2-6(5)12(13)14/h1-3H
Key Properties
Boiling Point
116 °C @ Press: 28 Torr
CAS Common Chemistry
Density
1.53 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 |
| 225.55299999999997 g/mol | RDKit | |
| 224.980440676 g/mol | RDKit | |
| Density | 1.53 g/cm³ | CAS Common Chemistry |
| 1.527 g/cm3 @ Temp: 24 °C | CAS Common Chemistry | |
| Boiling Point | 116 °C @ Press: 28 Torr | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(C=C1Cl)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H3ClF3NO2/c8-5-3-4(7(9,10)11)1-2-6(5)12(13)14/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=CZWWSPDHNLAYRJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Chloro-4-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 | 43.10840000000001 | RDKit |
