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3-Chloro-2-Fluoro-5-(Trifluoromethyl)Benzoyl Chloride
CAS: 261763-03-5 | C8H2Cl2F4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
261763-03-5
Molecular Formula:
C8H2Cl2F4O
Molecular Mass:
261.00 g/mol
Names and Synonyms:
3-Chloro-2-Fluoro-5-(Trifluoromethyl)Benzoyl Chloride
Benzoyl chloride, 3-chloro-2-fluoro-5-(trifluoromethyl)-
3-Chloro-2-fluoro-5-(trifluoromethyl)benzoyl chloride
3-Chloro-2-fluoro-5-trifluoromethylbenzoyl chloride
Identifiers:
SMILES:
O=C(Cl)c1cc(C(F)(F)F)cc(Cl)c1F
InChI:
InChI=1S/C8H2Cl2F4O/c9-5-2-3(8(12,13)14)1-4(6(5)11)7(10)15/h1-2H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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 | 261.00 g/mol | CAS Common Chemistry |
| 261.001 g/mol | RDKit | |
| 259.941882924 g/mol | RDKit | |
| Canonical SMILES | O=C(Cl)C1=CC(=CC(Cl)=C1F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H2Cl2F4O/c9-5-2-3(8(12,13)14)1-4(6(5)11)7(10)15/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=WWXKIEVIKMYSCL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Chloro-2-fluoro-5-(trifluoromethyl)benzoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.8769 | RDKit |
| Molar Refractivity | 46.59550000000001 | RDKit |
