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4-Trifluoromethoxybenzoyl Chloride
CAS: 36823-88-8 | C8H4ClF3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
36823-88-8
Molecular Formula:
C8H4ClF3O2
Molecular Mass:
224.56 g/mol
Names and Synonyms:
4-Trifluoromethoxybenzoyl Chloride
Benzoyl chloride, 4-(trifluoromethoxy)-
4-(Trifluoromethoxy)benzoyl chloride
4-Trifluoromethoxybenzoyl chloride
p-Trifluoromethoxybenzoyl chloride
4-(Trifluoromethoxy)-1-benzenecarbonyl chloride
Identifiers:
SMILES:
O=C(Cl)c1ccc(OC(F)(F)F)cc1
InChI:
InChI=1S/C8H4ClF3O2/c9-7(13)5-1-3-6(4-2-5)14-8(10,11)12/h1-4H
Key Properties
Boiling Point
85-86 °C @ Press: 17 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.56 g/mol | CAS Common Chemistry |
| 224.56499999999997 g/mol | RDKit | |
| 223.985191708 g/mol | RDKit | |
| Boiling Point | 85-86 °C @ Press: 17 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 43.30850000000001 | RDKit |
