Back to Search
Molecule
(Trifluoromethoxy)Benzene
CAS: 456-55-3 · C7H5F3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 456-55-3
- Molecular Formula
- C7H5F3O
- Molecular Mass
- 162.11 g/mol
Identifiers
CAS Registry Number
456-55-3
SMILES
FC(F)(F)Oc1ccccc1
InChI Key
GQHWSLKNULCZGI-UHFFFAOYSA-N
InChI
InChI=1S/C7H5F3O/c8-7(9,10)11-6-4-2-1-3-5-6/h1-5H
Names and Synonyms
- (Trifluoromethoxy)Benzene Common Name
- Benzene, (trifluoromethoxy)- Synonym
- Anisole, α,α,α-trifluoro- Synonym
- (Trifluoromethoxy)benzene Synonym
- Phenyl trifluoromethyl ether Synonym
- Trifluoromethyl phenyl ether Synonym
- α,α,α-Trifluoroanisole Synonym
- 1-(Trifluoromethoxy)benzene Synonym
- 1-Trifluoromethoxybenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.11 g/mol | CAS Common Chemistry |
| Density | 1.23 g/cm³ | CAS Common Chemistry |
| 1.2263 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 102 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)OC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5F3O/c8-7(9,10)11-6-4-2-1-3-5-6/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=GQHWSLKNULCZGI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -50 °C | CAS Common Chemistry |
| Name | (Trifluoromethoxy)benzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.5852000000000004 | RDKit |
| 2.5852 | RDKit | |
| Molar Refractivity | 33.125 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 162.02924944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 162.11 g/mol; density = 1.230 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5F3O.
