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Molecule
Α-Methoxy-Α-(Trifluoromethyl)Benzeneacetonitrile
CAS: 80866-87-1 · C10H8F3NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80866-87-1
- Molecular Formula
- C10H8F3NO
- Molecular Mass
- 215.17 g/mol
Identifiers
CAS Registry Number
80866-87-1
SMILES
COC(C#N)(c1ccccc1)C(F)(F)F
InChI Key
UBOJBAYKXZRZHI-UHFFFAOYSA-N
InChI
InChI=1S/C10H8F3NO/c1-15-9(7-14,10(11,12)13)8-5-3-2-4-6-8/h2-6H,1H3
Names and Synonyms
- Α-Methoxy-Α-(Trifluoromethyl)Benzeneacetonitrile Synonym
- Benzeneacetonitrile, α-methoxy-α-(trifluoromethyl)- Synonym
- α-Methoxy-α-(trifluoromethyl)benzeneacetonitrile Synonym
- 3,3,3-Trifluoro-2-methoxy-2-phenylpropanenitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.17 g/mol | CAS Common Chemistry |
| 215.17399999999995 g/mol | RDKit | |
| 215.174 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 |
| 33.02 Ų | RDKit | |
| LogP | 2.61418 | RDKit |
| 2.6142 | RDKit | |
| 2.5 | chempirical lib | |
| Molar Refractivity | 46.79700000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 215.055798536 g/mol | RDKit |
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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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.
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MW = 215.17 g/mol. Edit any field — others recompute live.
