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Molecule
1,3-Dichlorotetrafluoroacetone
CAS: 127-21-9 · C3Cl2F4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 127-21-9
- Molecular Formula
- C3Cl2F4O
- Molecular Mass
- 198.93 g/mol
Identifiers
CAS Registry Number
127-21-9
SMILES
O=C(C(F)(F)Cl)C(F)(F)Cl
InChI Key
QRKKTXWUDLJYCV-UHFFFAOYSA-N
InChI
InChI=1S/C3Cl2F4O/c4-2(6,7)1(10)3(5,8)9
Names and Synonyms
- 1,3-Dichlorotetrafluoroacetone Synonym
- 2-Propanone, 1,3-dichloro-1,1,3,3-tetrafluoro- Synonym
- 1,3-Dichloro-1,1,3,3-tetrafluoro-2-propanone Synonym
- DCTFA Synonym
- sym-Dichlorotetrafluoroacetone Synonym
- Stauffer N 3412 Synonym
- 1,3-Dichlorotetrafluoroacetone Synonym
- 1,1,3,3-Tetrafluoro-1,3-dichloroacetone Synonym
- 1,3-Dichloro-1,1,3,3-tetrafluoroacetone Synonym
- Bis(chlorodifluoromethyl) ketone Synonym
- 1,3-Dichlorotetrafluoropropan-2-one Synonym
- NSC 62662 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.93 g/mol | CAS Common Chemistry |
| 198.924 g/mol | chempirical lib | |
| Boiling Point | 44 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C(F)(F)Cl)C(F)(F)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C3Cl2F4O/c4-2(6,7)1(10)3(5,8)9 | CAS Common Chemistry |
| InChI Key | InChIKey=QRKKTXWUDLJYCV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Dichlorotetrafluoroacetone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.2187 | RDKit |
| Molar Refractivity | 26.607 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 197.92623286 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 198.93 g/mol. Edit any field — others recompute live.
