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Molecule
1-Methoxy-4-(Trifluoromethoxy)Benzene
CAS: 710-18-9 · C8H7F3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 710-18-9
- Molecular Formula
- C8H7F3O2
- Molecular Mass
- 192.14 g/mol
Identifiers
CAS Registry Number
710-18-9
SMILES
COc1ccc(OC(F)(F)F)cc1
InChI Key
NOAFZIOGGDPYKK-UHFFFAOYSA-N
InChI
InChI=1S/C8H7F3O2/c1-12-6-2-4-7(5-3-6)13-8(9,10)11/h2-5H,1H3
Names and Synonyms
- 1-Methoxy-4-(Trifluoromethoxy)Benzene Synonym
- Benzene, 1-methoxy-4-(trifluoromethoxy)- Synonym
- 1-Methoxy-4-(trifluoromethoxy)benzene Synonym
- 4-(Trifluoromethoxy)anisole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.14 g/mol | CAS Common Chemistry |
| 192.13599999999997 g/mol | RDKit | |
| 192.136 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 |
| 2.5938 | RDKit | |
| 2.34 | chempirical lib | |
| Molar Refractivity | 39.677000000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 192.039814124 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.
External Resources
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MW = 192.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7F3O2.
