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Molecule
1,1,1-Trichloro-3,3,3-Trifluoro-2-Propanone
CAS: 758-42-9 · C3Cl3F3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 758-42-9
- Molecular Formula
- C3Cl3F3O
- Molecular Mass
- 215.38 g/mol
Identifiers
CAS Registry Number
758-42-9
SMILES
O=C(C(F)(F)F)C(Cl)(Cl)Cl
InChI Key
AVTAIKNWAIKGEV-UHFFFAOYSA-N
InChI
InChI=1S/C3Cl3F3O/c4-2(5,6)1(10)3(7,8)9
Names and Synonyms
- 1,1,1-Trichloro-3,3,3-Trifluoro-2-Propanone Systematic Name
- 2-Propanone, 1,1,1-trichloro-3,3,3-trifluoro- Synonym
- 1,1,1-Trichloro-3,3,3-trifluoro-2-propanone Synonym
- 1,1,1-Trichloro-3,3,3-trifluoroacetone Synonym
- 3,3,3-Trichloro-1,1,1-trifluoroacetone Synonym
- 1,1,1-Trichlorotrifluoroacetone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.38 g/mol | CAS Common Chemistry |
| 215.38500000000002 g/mol | RDKit | |
| 215.385 g/mol | RDKit | |
| 215.376 g/mol | chempirical lib | |
| Boiling Point | 83.5-84.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C(F)(F)F)C(Cl)(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C3Cl3F3O/c4-2(5,6)1(10)3(7,8)9 | CAS Common Chemistry |
| InChI Key | InChIKey=AVTAIKNWAIKGEV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1,1-Trichloro-3,3,3-trifluoro-2-propanone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.488 | RDKit |
| Molar Refractivity | 31.352000000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 213.89668232 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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 = 215.38 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3Cl3F3O.
