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Molecule
2,6-Bis(Trifluoromethyl)Benzoyl Chloride
CAS: 53130-44-2 · C9H3ClF6O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53130-44-2
- Molecular Formula
- C9H3ClF6O
- Molecular Mass
- 276.56 g/mol
Identifiers
CAS Registry Number
53130-44-2
SMILES
O=C(Cl)c1c(C(F)(F)F)cccc1C(F)(F)F
InChI Key
NQMCJGTVZMBTDS-UHFFFAOYSA-N
InChI
InChI=1S/C9H3ClF6O/c10-7(17)6-4(8(11,12)13)2-1-3-5(6)9(14,15)16/h1-3H
Names and Synonyms
- 2,6-Bis(Trifluoromethyl)Benzoyl Chloride Synonym
- Benzoyl chloride, 2,6-bis(trifluoromethyl)- Synonym
- 2,6-Bis(trifluoromethyl)benzoyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 276.56 g/mol | CAS Common Chemistry |
| 276.563 g/mol | RDKit | |
| Canonical SMILES | O=C(Cl)C=1C(=CC=CC1C(F)(F)F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H3ClF6O/c10-7(17)6-4(8(11,12)13)2-1-3-5(6)9(14,15)16/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=NQMCJGTVZMBTDS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,6-Bis(trifluoromethyl)benzoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 4.103200000000001 | RDKit |
| 4.1032 | RDKit | |
| 4.15 | chempirical lib | |
| Molar Refractivity | 46.6295 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 275.977661716 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 276.56 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H3ClF6O.
