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Α-Methoxy-Α-(Trifluoromethyl)Benzeneacetonitrile
CAS: 80866-87-1 | C10H8F3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
80866-87-1
Molecular Formula:
C10H8F3NO
Molecular Mass:
215.17 g/mol
Names and Synonyms:
Α-Methoxy-Α-(Trifluoromethyl)Benzeneacetonitrile
Benzeneacetonitrile, α-methoxy-α-(trifluoromethyl)-
α-Methoxy-α-(trifluoromethyl)benzeneacetonitrile
3,3,3-Trifluoro-2-methoxy-2-phenylpropanenitrile
Identifiers:
SMILES:
COC(C#N)(c1ccccc1)C(F)(F)F
InChI:
InChI=1S/C10H8F3NO/c1-15-9(7-14,10(11,12)13)8-5-3-2-4-6-8/h2-6H,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.17 g/mol | CAS Common Chemistry |
| 215.17399999999995 g/mol | RDKit | |
| 215.055798536 g/mol | RDKit | |
| Canonical SMILES | N#CC(OC)(C=1C=CC=CC1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C10H8F3NO/c1-15-9(7-14,10(11,12)13)8-5-3-2-4-6-8/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UBOJBAYKXZRZHI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | α-Methoxy-α-(trifluoromethyl)benzeneacetonitrile | 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 |
| LogP | 2.61418 | RDKit |
| Molar Refractivity | 46.79700000000001 | RDKit |
