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4-Chloro-3-(Trifluoromethyl)Benzonitrile
CAS: 1735-54-2 | C8H3ClF3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1735-54-2
Molecular Formula:
C8H3ClF3N
Molecular Mass:
205.57 g/mol
Names and Synonyms:
4-Chloro-3-(Trifluoromethyl)Benzonitrile
Benzonitrile, 4-chloro-3-(trifluoromethyl)-
m-Tolunitrile, 4-chloro-α,α,α-trifluoro-
4-Chloro-3-(trifluoromethyl)benzonitrile
3-(Trifluoromethyl)-4-chlorobenzonitrile
2-Chloro-5-cyanobenzotrifluoride
4-Chloro-α,α,α-trifluoro-m-tolunitrile
4-Chloro-3-trifluoromethylbenzonitrile
Identifiers:
SMILES:
N#Cc1ccc(Cl)c(C(F)(F)F)c1
InChI:
InChI=1S/C8H3ClF3N/c9-7-2-1-5(4-13)3-6(7)8(10,11)12/h1-3H
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 | 205.57 g/mol | CAS Common Chemistry |
| 205.56599999999997 g/mol | RDKit | |
| 204.990611436 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(Cl)C(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H3ClF3N/c9-7-2-1-5(4-13)3-6(7)8(10,11)12/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=VBPYHJRQZZCFCW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chloro-3-(trifluoromethyl)benzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 3.230480000000001 | RDKit |
| Molar Refractivity | 41.169 | RDKit |
