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Molecule
2-Chloro-3-Fluoro-6-(Trifluoromethyl)Benzoyl Chloride
CAS: 186517-45-3 · C8H2Cl2F4O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 186517-45-3
- Molecular Formula
- C8H2Cl2F4O
- Molecular Mass
- 261.00 g/mol
Identifiers
CAS Registry Number
186517-45-3
SMILES
O=C(Cl)c1c(C(F)(F)F)ccc(F)c1Cl
InChI Key
QXSLFEJMHHTJAH-UHFFFAOYSA-N
InChI
InChI=1S/C8H2Cl2F4O/c9-6-4(11)2-1-3(8(12,13)14)5(6)7(10)15/h1-2H
Names and Synonyms
- 2-Chloro-3-Fluoro-6-(Trifluoromethyl)Benzoyl Chloride Systematic Name
- Benzoyl chloride, 2-chloro-3-fluoro-6-(trifluoromethyl)- Synonym
- 2-Chloro-3-fluoro-6-(trifluoromethyl)benzoyl chloride Synonym
- 2,3-Dichloro-6-trifluoromethylbenzoyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 261.00 g/mol | CAS Common Chemistry |
| 261.001 g/mol | RDKit | |
| 260.995 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)C1=C(Cl)C(F)=CC=C1C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H2Cl2F4O/c9-6-4(11)2-1-3(8(12,13)14)5(6)7(10)15/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=QXSLFEJMHHTJAH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloro-3-fluoro-6-(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 | 3.876900000000001 | RDKit |
| 3.8769 | RDKit | |
| 3.75 | chempirical lib | |
| Molar Refractivity | 46.59550000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 259.941882924 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 261.00 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H2Cl2F4O.
