Back to Search
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
Names and Synonyms:
1,3-Dichlorotetrafluoroacetone
2-Propanone, 1,3-dichloro-1,1,3,3-tetrafluoro-
1,3-Dichloro-1,1,3,3-tetrafluoro-2-propanone
DCTFA
sym-Dichlorotetrafluoroacetone
Stauffer N 3412
1,3-Dichlorotetrafluoroacetone
1,1,3,3-Tetrafluoro-1,3-dichloroacetone
1,3-Dichloro-1,1,3,3-tetrafluoroacetone
Bis(chlorodifluoromethyl) ketone
1,3-Dichlorotetrafluoropropan-2-one
NSC 62662
Identifiers:
SMILES:
O=C(C(F)(F)Cl)C(F)(F)Cl
InChI:
InChI=1S/C3Cl2F4O/c4-2(6,7)1(10)3(5,8)9
Key Properties
Boiling Point
44 °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 | 198.93 g/mol | CAS Common Chemistry |
| 197.92623286 g/mol | RDKit | |
| 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 | RDKit |
