Back to Search
Molecule
1-(Phenylmethoxy)-3-(Trifluoromethyl)Benzene
CAS: 70097-64-2 · C14H11F3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 70097-64-2
- Molecular Formula
- C14H11F3O
- Molecular Mass
- 252.23 g/mol
Identifiers
CAS Registry Number
70097-64-2
SMILES
FC(F)(F)c1cccc(OCc2ccccc2)c1
InChI Key
KFUXJOLIPMQFEL-UHFFFAOYSA-N
InChI
InChI=1S/C14H11F3O/c15-14(16,17)12-7-4-8-13(9-12)18-10-11-5-2-1-3-6-11/h1-9H,10H2
Names and Synonyms
- 1-(Phenylmethoxy)-3-(Trifluoromethyl)Benzene Systematic Name
- Benzene, 1-(phenylmethoxy)-3-(trifluoromethyl)- Synonym
- 1-(Phenylmethoxy)-3-(trifluoromethyl)benzene Synonym
- 1-Trifluoromethyl-3-(phenylmethoxy)benzene Synonym
- 1-(Benzyloxy)-3-(trifluoromethyl)benzene Synonym
- 1-Benzyloxy-3-trifluoromethylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.23 g/mol | CAS Common Chemistry |
| 252.23499999999999 g/mol | RDKit | |
| 252.235 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C=1C=CC=C(OCC=2C=CC=CC2)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H11F3O/c15-14(16,17)12-7-4-8-13(9-12)18-10-11-5-2-1-3-6-11/h1-9H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KFUXJOLIPMQFEL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 62-64 °C | CAS Common Chemistry |
| Name | 1-(Phenylmethoxy)-3-(trifluoromethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 4.284400000000002 | RDKit |
| 4.2844 | RDKit | |
| Molar Refractivity | 62.21800000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 252.076199632 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 = 252.23 g/mol. Edit any field — others recompute live.
