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1,1,2-Trichloro-3,3,3-Trifluoro-1-Propene
CAS: 431-52-7 | C3Cl3F3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
431-52-7
Molecular Formula:
C3Cl3F3
Molecular Mass:
199.39 g/mol
Names and Synonyms:
1,1,2-Trichloro-3,3,3-Trifluoro-1-Propene
1-Propene, 1,1,2-trichloro-3,3,3-trifluoro-
Propene, 1,1,2-trichloro-3,3,3-trifluoro-
1,1,2-Trichloro-3,3,3-trifluoro-1-propene
1,1,2-Trichlorotrifluoro-1-propene
3,3,3-Trifluoro-1,1,2-trichloropropene
3,3,3-Trifluoro-1,1,2-trichloropropylene
1,1,1-Trifluoro-2,3,3-trichloropropene
1,1,2-Trichloro-3,3,3-fluoropropene
NSC 6824
CFC 1213xa
Identifiers:
SMILES:
FC(F)(F)C(Cl)=C(Cl)Cl
InChI:
InChI=1S/C3Cl3F3/c4-1(2(5)6)3(7,8)9
Key Properties
Boiling Point
88.3 °C
CAS Common Chemistry
Melting Point
-114.7 °C
CAS Common Chemistry
Density
1.62 g/cm³
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 | 199.39 g/mol | CAS Common Chemistry |
| 199.38600000000002 g/mol | RDKit | |
| 197.9017677 g/mol | RDKit | |
| Density | 1.62 g/cm³ | CAS Common Chemistry |
| 1.6188 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 88.3 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C(Cl)=C(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C3Cl3F3/c4-1(2(5)6)3(7,8)9 | CAS Common Chemistry |
| InChI Key | InChIKey=QSSVZVNYQIGOJR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -114.7 °C | CAS Common Chemistry |
| Name | 1,1,2-Trichloro-3,3,3-trifluoro-1-propene | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.4341999999999997 | RDKit |
| Molar Refractivity | 30.64 | RDKit |
