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1-Chloro-4-(Trifluoromethoxy)Benzene
CAS: 461-81-4 | C7H4ClF3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
461-81-4
Molecular Formula:
C7H4ClF3O
Molecular Mass:
196.55 g/mol
Names and Synonyms:
1-Chloro-4-(Trifluoromethoxy)Benzene
Benzene, 1-chloro-4-(trifluoromethoxy)-
Anisole, p-chloro-α,α,α-trifluoro-
1-Chloro-4-(trifluoromethoxy)benzene
4-Chlorophenyl trifluoromethyl ether
p-Chloro(trifluoromethoxy)benzene
4-Chloro-α,α,α-trifluoroanisole
4-Chloro(trifluoromethoxy)benzene
4-(Trifluoromethoxy)chlorobenzene
Identifiers:
SMILES:
FC(F)(F)Oc1ccc(Cl)cc1
InChI:
InChI=1S/C7H4ClF3O/c8-5-1-3-6(4-2-5)12-7(9,10)11/h1-4H
Key Properties
Boiling Point
141-142 °C
CAS Common Chemistry
Density
1.37 g/cm³
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 | 196.55 g/mol | CAS Common Chemistry |
| 196.555 g/mol | RDKit | |
| 195.990277088 g/mol | RDKit | |
| Density | 1.37 g/cm³ | CAS Common Chemistry |
| 1.3679 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 141-142 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)OC1=CC=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4ClF3O/c8-5-1-3-6(4-2-5)12-7(9,10)11/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=SELFZOLQRDPBKC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Chloro-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 | 3.238600000000001 | RDKit |
| Molar Refractivity | 38.13500000000001 | RDKit |
