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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
Names and Synonyms:
1-Chloro-1,1,3,3,3-Pentafluoro-2-Propanone
2-Propanone, 1-chloro-1,1,3,3,3-pentafluoro-
1-Chloro-1,1,3,3,3-pentafluoro-2-propanone
Chloropentafluoro-2-propanone
Chloropentafluoroacetone
1,1,1,3,3-Pentafluoro-3-chloroacetone
Pentafluorochloroacetone
α-Chloroperfluoroacetone
Identifiers:
SMILES:
O=C(C(F)(F)F)C(F)(F)Cl
InChI:
InChI=1S/C3ClF5O/c4-2(5,6)1(10)3(7,8)9
Key Properties
Boiling Point
8 °C
CAS Common Chemistry
Melting Point
-133 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.48 g/mol | CAS Common Chemistry |
| 182.475 g/mol | RDKit | |
| 181.9557834 g/mol | RDKit | |
| 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 | RDKit |
