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2-Chloro-5-(Trifluoromethyl)Benzeneacetonitrile
CAS: 22902-88-1 | C9H5ClF3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22902-88-1
Molecular Formula:
C9H5ClF3N
Molecular Mass:
219.59 g/mol
Names and Synonyms:
2-Chloro-5-(Trifluoromethyl)Benzeneacetonitrile
Benzeneacetonitrile, 2-chloro-5-(trifluoromethyl)-
Acetonitrile, (6-chloro-α,α,α-trifluoro-m-tolyl)-
2-Chloro-5-(trifluoromethyl)benzeneacetonitrile
2-Chloro-5-trifluoromethylbenzylcyanide
2-[2-Chloro-5-(trifluoromethyl)phenyl]acetonitrile
Identifiers:
SMILES:
N#CCc1cc(C(F)(F)F)ccc1Cl
InChI:
InChI=1S/C9H5ClF3N/c10-8-2-1-7(9(11,12)13)5-6(8)3-4-14/h1-2,5H,3H2
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 | 219.59 g/mol | CAS Common Chemistry |
| 219.593 g/mol | RDKit | |
| 219.0062615 g/mol | RDKit | |
| Canonical SMILES | N#CCC1=CC(=CC=C1Cl)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H5ClF3N/c10-8-2-1-7(9(11,12)13)5-6(8)3-4-14/h1-2,5H,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KTMVZYQQKJZSFK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloro-5-(trifluoromethyl)benzeneacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 3.424880000000001 | RDKit |
| Molar Refractivity | 45.771000000000015 | RDKit |
