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Molecule
1-Chloro-4-(Trifluoromethoxy)Benzene
CAS: 461-81-4 · C7H4ClF3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 461-81-4
- Molecular Formula
- C7H4ClF3O
- Molecular Mass
- 196.55 g/mol
Identifiers
CAS Registry Number
461-81-4
SMILES
FC(F)(F)Oc1ccc(Cl)cc1
InChI Key
SELFZOLQRDPBKC-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClF3O/c8-5-1-3-6(4-2-5)12-7(9,10)11/h1-4H
Names and Synonyms
- 1-Chloro-4-(Trifluoromethoxy)Benzene Systematic Name
- Benzene, 1-chloro-4-(trifluoromethoxy)- Synonym
- Anisole, p-chloro-α,α,α-trifluoro- Synonym
- 1-Chloro-4-(trifluoromethoxy)benzene Synonym
- 4-Chlorophenyl trifluoromethyl ether Synonym
- p-Chloro(trifluoromethoxy)benzene Synonym
- 4-Chloro-α,α,α-trifluoroanisole Synonym
- 4-Chloro(trifluoromethoxy)benzene Synonym
- 4-(Trifluoromethoxy)chlorobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.55 g/mol | CAS Common Chemistry |
| 196.555 g/mol | RDKit | |
| 196.552 g/mol | chempirical lib | |
| Density | 1.37 g/cm³ | CAS Common Chemistry |
| 1.3679 g/cm3 @ 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 |
| 3.2386 | RDKit | |
| Molar Refractivity | 38.13500000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 195.990277088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 196.55 g/mol; density = 1.370 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4ClF3O.
