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Molecule
[3-(Trifluoromethyl)Phenyl]Acetonitrile
CAS: 2338-76-3 · C9H6F3N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2338-76-3
- Molecular Formula
- C9H6F3N
- Molecular Mass
- 185.15 g/mol
Identifiers
CAS Registry Number
2338-76-3
SMILES
N#CCc1cccc(C(F)(F)F)c1
InChI Key
JOIYKSLWXLFGGR-UHFFFAOYSA-N
InChI
InChI=1S/C9H6F3N/c10-9(11,12)8-3-1-2-7(6-8)4-5-13/h1-3,6H,4H2
Names and Synonyms
- [3-(Trifluoromethyl)Phenyl]Acetonitrile Synonym
- Benzeneacetonitrile, 3-(trifluoromethyl)- Synonym
- Acetonitrile, (α,α,α-trifluoro-m-tolyl)- Synonym
- 3-(Trifluoromethyl)benzeneacetonitrile Synonym
- (α,α,α-Trifluoro-m-tolyl)acetonitrile Synonym
- m-Trifluoromethylphenylacetonitrile Synonym
- 3-(Trifluoromethyl)benzyl cyanide Synonym
- [3-(Trifluoromethyl)phenyl]acetonitrile Synonym
- m-Trifluoromethylbenzyl cyanide Synonym
- 1-[3-(Trifluoromethyl)phenyl]acetonitrile Synonym
- 2-[3-(Trifluoromethyl)phenyl]acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.15 g/mol | CAS Common Chemistry |
| 185.14799999999994 g/mol | RDKit | |
| 185.148 g/mol | RDKit | |
| Canonical SMILES | N#CCC1=CC=CC(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H6F3N/c10-9(11,12)8-3-1-2-7(6-8)4-5-13/h1-3,6H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JOIYKSLWXLFGGR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | [3-(Trifluoromethyl)phenyl]acetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.7714800000000013 | RDKit |
| 2.7715 | RDKit | |
| Molar Refractivity | 40.76100000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 185.045233852 g/mol | RDKit |
| Boiling Point | 92-93 °C @ 4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 185.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6F3N.
