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1-Methoxy-4-(Trifluoromethoxy)Benzene
CAS: 710-18-9 | C8H7F3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
710-18-9
Molecular Formula:
C8H7F3O2
Molecular Mass:
192.14 g/mol
Names and Synonyms:
1-Methoxy-4-(Trifluoromethoxy)Benzene
Benzene, 1-methoxy-4-(trifluoromethoxy)-
1-Methoxy-4-(trifluoromethoxy)benzene
4-(Trifluoromethoxy)anisole
Identifiers:
SMILES:
COc1ccc(OC(F)(F)F)cc1
InChI:
InChI=1S/C8H7F3O2/c1-12-6-2-4-7(5-3-6)13-8(9,10)11/h2-5H,1H3
Key Properties
Boiling Point
162 °C
CAS Common Chemistry
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 | 192.14 g/mol | CAS Common Chemistry |
| 192.13599999999997 g/mol | RDKit | |
| 192.039814124 g/mol | RDKit | |
| Boiling Point | 162 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)OC1=CC=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7F3O2/c1-12-6-2-4-7(5-3-6)13-8(9,10)11/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NOAFZIOGGDPYKK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Methoxy-4-(trifluoromethoxy)benzene | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 2.5938000000000008 | RDKit |
| Molar Refractivity | 39.677000000000014 | RDKit |
