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Molecule
4-Methoxy-3-Trifluoromethylbenzonitrile
CAS: 261951-87-5 · C9H6F3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 261951-87-5
- Molecular Formula
- C9H6F3NO
- Molecular Mass
- 201.15 g/mol
Identifiers
CAS Registry Number
261951-87-5
SMILES
COc1ccc(C#N)cc1C(F)(F)F
InChI Key
FLHQJZPLFRIGOT-UHFFFAOYSA-N
InChI
InChI=1S/C9H6F3NO/c1-14-8-3-2-6(5-13)4-7(8)9(10,11)12/h2-4H,1H3
Names and Synonyms
- 4-Methoxy-3-Trifluoromethylbenzonitrile Synonym
- Benzonitrile, 4-methoxy-3-(trifluoromethyl)- Synonym
- 4-Methoxy-3-(trifluoromethyl)benzonitrile Synonym
- 4-Methoxy-3-trifluoromethylbenzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.15 g/mol | CAS Common Chemistry |
| 201.14699999999996 g/mol | RDKit | |
| 201.147 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(OC)C(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H6F3NO/c1-14-8-3-2-6(5-13)4-7(8)9(10,11)12/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FLHQJZPLFRIGOT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Methoxy-3-trifluoromethylbenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 2.585680000000001 | RDKit |
| 2.5857 | RDKit | |
| Molar Refractivity | 42.711000000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 201.040148472 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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120
100
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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.
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MW = 201.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6F3NO.
