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Molecule
2-(Trifluoromethyl)Benzeneacetonitrile
CAS: 3038-47-9 · C9H6F3N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3038-47-9
- Molecular Formula
- C9H6F3N
- Molecular Mass
- 185.15 g/mol
Identifiers
CAS Registry Number
3038-47-9
SMILES
N#CCc1ccccc1C(F)(F)F
InChI Key
QXDCZSJGEUSERL-UHFFFAOYSA-N
InChI
InChI=1S/C9H6F3N/c10-9(11,12)8-4-2-1-3-7(8)5-6-13/h1-4H,5H2
Names and Synonyms
- 2-(Trifluoromethyl)Benzeneacetonitrile Synonym
- Benzeneacetonitrile, 2-(trifluoromethyl)- Synonym
- Acetonitrile, (α,α,α-trifluoro-o-tolyl)- Synonym
- 2-(Trifluoromethyl)benzeneacetonitrile Synonym
- (α,α,α-Trifluoro-o-tolyl)acetonitrile Synonym
- 2-(Trifluoromethyl)phenylacetonitrile Synonym
- 2-(2-Trifluoromethylphenyl)ethanenitrile Synonym
- 1-[2-(Trifluoromethyl)phenyl]acetonitrile Synonym
- 2-[2-(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#CCC=1C=CC=CC1C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H6F3N/c10-9(11,12)8-4-2-1-3-7(8)5-6-13/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QXDCZSJGEUSERL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 33 °C | CAS Common Chemistry |
| Name | 2-(Trifluoromethyl)benzeneacetonitrile | 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 | 40.76100000000001 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 |
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 = 185.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6F3N.
