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Molecule
2-(Trifluoromethoxy)Benzonitrile
CAS: 63968-85-4 · C8H4F3NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 63968-85-4
- Molecular Formula
- C8H4F3NO
- Molecular Mass
- 187.12 g/mol
Identifiers
CAS Registry Number
63968-85-4
SMILES
N#Cc1ccccc1OC(F)(F)F
InChI Key
ACNBBQGAWMHXLA-UHFFFAOYSA-N
InChI
InChI=1S/C8H4F3NO/c9-8(10,11)13-7-4-2-1-3-6(7)5-12/h1-4H
Names and Synonyms
- 2-(Trifluoromethoxy)Benzonitrile Systematic Name
- Benzonitrile, 2-(trifluoromethoxy)- Synonym
- 2-(Trifluoromethoxy)benzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.12 g/mol | CAS Common Chemistry |
| 187.11999999999995 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=CC=CC1OC(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H4F3NO/c9-8(10,11)13-7-4-2-1-3-6(7)5-12/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=ACNBBQGAWMHXLA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Trifluoromethoxy)benzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 33.019999999999996 Ų | RDKit |
| 33.02 Ų | RDKit | |
| LogP | 2.45688 | RDKit |
| 2.4569 | RDKit | |
| Molar Refractivity | 37.84000000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 187.024498408 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 187.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H4F3NO.
