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Molecule
1-Chloro-1,1,3,3,3-Pentafluoro-2-Propanone
CAS: 79-53-8 · C3ClF5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 79-53-8
- Molecular Formula
- C3ClF5O
- Molecular Mass
- 182.48 g/mol
Identifiers
CAS Registry Number
79-53-8
SMILES
O=C(C(F)(F)F)C(F)(F)Cl
InChI Key
OJUUDWYPNQALHZ-UHFFFAOYSA-N
InChI
InChI=1S/C3ClF5O/c4-2(5,6)1(10)3(7,8)9
Names and Synonyms
- 1-Chloro-1,1,3,3,3-Pentafluoro-2-Propanone Systematic Name
- 2-Propanone, 1-chloro-1,1,3,3,3-pentafluoro- Synonym
- 1-Chloro-1,1,3,3,3-pentafluoro-2-propanone Synonym
- Chloropentafluoro-2-propanone Synonym
- Chloropentafluoroacetone Synonym
- 1,1,1,3,3-Pentafluoro-3-chloroacetone Synonym
- Pentafluorochloroacetone Synonym
- α-Chloroperfluoroacetone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.48 g/mol | CAS Common Chemistry |
| 182.475 g/mol | RDKit | |
| 182.472 g/mol | chempirical lib | |
| Boiling Point | 8 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C(F)(F)F)C(F)(F)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C3ClF5O/c4-2(5,6)1(10)3(7,8)9 | CAS Common Chemistry |
| InChI Key | InChIKey=OJUUDWYPNQALHZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -133 °C | CAS Common Chemistry |
| Name | 1-Chloro-1,1,3,3,3-pentafluoro-2-propanone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.9494 | RDKit |
| Molar Refractivity | 21.862000000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 181.9557834 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 182.48 g/mol. Edit any field — others recompute live.
