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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
Names and Synonyms:
4-Methoxy-3-Trifluoromethylbenzonitrile
Benzonitrile, 4-methoxy-3-(trifluoromethyl)-
4-Methoxy-3-(trifluoromethyl)benzonitrile
4-Methoxy-3-trifluoromethylbenzonitrile
Identifiers:
SMILES:
COc1ccc(C#N)cc1C(F)(F)F
InChI:
InChI=1S/C9H6F3NO/c1-14-8-3-2-6(5-13)4-7(8)9(10,11)12/h2-4H,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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 |
|---|
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 | 201.15 g/mol | CAS Common Chemistry |
| 201.14699999999996 g/mol | RDKit | |
| 201.040148472 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 |
| LogP | 2.585680000000001 | RDKit |
| Molar Refractivity | 42.711000000000006 | RDKit |
