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Molecule
2-Fluoro-6-(2,2,2-Trifluoroethoxy)Benzonitrile
CAS: 119584-74-6 · C9H5F4NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 119584-74-6
- Molecular Formula
- C9H5F4NO
- Molecular Mass
- 219.14 g/mol
Identifiers
CAS Registry Number
119584-74-6
SMILES
N#Cc1c(F)cccc1OCC(F)(F)F
InChI Key
KPUXDDKZMLVAEI-UHFFFAOYSA-N
InChI
InChI=1S/C9H5F4NO/c10-7-2-1-3-8(6(7)4-14)15-5-9(11,12)13/h1-3H,5H2
Names and Synonyms
- 2-Fluoro-6-(2,2,2-Trifluoroethoxy)Benzonitrile Systematic Name
- Benzonitrile, 2-fluoro-6-(2,2,2-trifluoroethoxy)- Synonym
- 2-Fluoro-6-(2,2,2-trifluoroethoxy)benzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.14 g/mol | CAS Common Chemistry |
| 219.13699999999992 g/mol | RDKit | |
| 219.137 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C(F)=CC=CC1OCC(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H5F4NO/c10-7-2-1-3-8(6(7)4-14)15-5-9(11,12)13/h1-3H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KPUXDDKZMLVAEI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 83-85 °C | CAS Common Chemistry |
| Name | 2-Fluoro-6-(2,2,2-trifluoroethoxy)benzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 33.019999999999996 Ų | RDKit |
| 33.02 Ų | RDKit | |
| LogP | 2.6384800000000004 | RDKit |
| 2.6385 | RDKit | |
| 2.4 | chempirical lib | |
| Molar Refractivity | 42.665000000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 219.03072666 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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20
0 ppm
| 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.
External Resources
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MW = 219.14 g/mol. Edit any field — others recompute live.
