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Molecule
4-Trifluoromethoxybenzoyl Chloride
CAS: 36823-88-8 · C8H4ClF3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 36823-88-8
- Molecular Formula
- C8H4ClF3O2
- Molecular Mass
- 224.56 g/mol
Identifiers
CAS Registry Number
36823-88-8
SMILES
O=C(Cl)c1ccc(OC(F)(F)F)cc1
InChI Key
ZXKKOFJYPRJFIE-UHFFFAOYSA-N
InChI
InChI=1S/C8H4ClF3O2/c9-7(13)5-1-3-6(4-2-5)14-8(10,11)12/h1-4H
Names and Synonyms
- 4-Trifluoromethoxybenzoyl Chloride Systematic Name
- Benzoyl chloride, 4-(trifluoromethoxy)- Synonym
- 4-(Trifluoromethoxy)benzoyl chloride Synonym
- 4-Trifluoromethoxybenzoyl chloride Synonym
- p-Trifluoromethoxybenzoyl chloride Synonym
- 4-(Trifluoromethoxy)-1-benzenecarbonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.56 g/mol | CAS Common Chemistry |
| 224.56499999999997 g/mol | RDKit | |
| 224.565 g/mol | RDKit | |
| 224.562 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)C1=CC=C(OC(F)(F)F)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H4ClF3O2/c9-7(13)5-1-3-6(4-2-5)14-8(10,11)12/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=ZXKKOFJYPRJFIE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Trifluoromethoxybenzoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.964200000000001 | RDKit |
| 2.9642 | RDKit | |
| Molar Refractivity | 43.30850000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 223.985191708 g/mol | RDKit |
| Boiling Point | 85-86 °C @ 17 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 224.56 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H4ClF3O2.
