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Molecule
1-Fluoro-4-(Trifluoromethoxy)Benzene
CAS: 352-67-0 · C7H4F4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 352-67-0
- Molecular Formula
- C7H4F4O
- Molecular Mass
- 180.10 g/mol
Identifiers
CAS Registry Number
352-67-0
SMILES
Fc1ccc(OC(F)(F)F)cc1
InChI Key
JULMJGDXANEQDP-UHFFFAOYSA-N
InChI
InChI=1S/C7H4F4O/c8-5-1-3-6(4-2-5)12-7(9,10)11/h1-4H
Names and Synonyms
- 1-Fluoro-4-(Trifluoromethoxy)Benzene Synonym
- Benzene, 1-fluoro-4-(trifluoromethoxy)- Synonym
- Anisole, p,α,α,α-tetrafluoro- Synonym
- 1-Fluoro-4-(trifluoromethoxy)benzene Synonym
- 4-Fluorophenyl trifluoromethyl ether Synonym
- 4-(Trifluoromethoxy)fluorobenzene Synonym
- 4-Fluoro-α,α,α-trifluoroanisole Synonym
- 4-Fluoro(trifluoromethoxy)benzene Synonym
- α,α,α,4-Tetrafluoroanisole Synonym
- 4-Trifluoromethoxyphenyl fluoride Synonym
- 4-Trifluoromethoxy-1-fluorobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.10 g/mol | CAS Common Chemistry |
| 180.1 g/mol | RDKit | |
| Density | 1.32 g/cm³ | CAS Common Chemistry |
| 1.323 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 104-105 °C | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=C(OC(F)(F)F)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4F4O/c8-5-1-3-6(4-2-5)12-7(9,10)11/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=JULMJGDXANEQDP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Fluoro-4-(trifluoromethoxy)benzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 2.7243000000000004 | RDKit |
| 2.7243 | RDKit | |
| 2.53 | chempirical lib | |
| Molar Refractivity | 33.083 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 180.019827628 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
160
140
120
100
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40
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.
External Resources
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Quick conversion
MW = 180.10 g/mol; density = 1.320 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4F4O.
