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Molecule
2-Chloro-5-(Trifluoromethyl)Benzeneacetonitrile
CAS: 22902-88-1 · C9H5ClF3N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22902-88-1
- Molecular Formula
- C9H5ClF3N
- Molecular Mass
- 219.59 g/mol
Identifiers
CAS Registry Number
22902-88-1
SMILES
N#CCc1cc(C(F)(F)F)ccc1Cl
InChI Key
KTMVZYQQKJZSFK-UHFFFAOYSA-N
InChI
InChI=1S/C9H5ClF3N/c10-8-2-1-7(9(11,12)13)5-6(8)3-4-14/h1-2,5H,3H2
Names and Synonyms
- 2-Chloro-5-(Trifluoromethyl)Benzeneacetonitrile Systematic Name
- Benzeneacetonitrile, 2-chloro-5-(trifluoromethyl)- Synonym
- Acetonitrile, (6-chloro-α,α,α-trifluoro-m-tolyl)- Synonym
- 2-Chloro-5-(trifluoromethyl)benzeneacetonitrile Synonym
- 2-Chloro-5-trifluoromethylbenzylcyanide Synonym
- 2-[2-Chloro-5-(trifluoromethyl)phenyl]acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.59 g/mol | CAS Common Chemistry |
| 219.593 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 |
| 3.4249 | RDKit | |
| Molar Refractivity | 45.771000000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 219.0062615 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 219.59 g/mol. Edit any field — others recompute live.
