Back to Search
Molecule
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
Identifiers
CAS Registry Number
431-52-7
SMILES
FC(F)(F)C(Cl)=C(Cl)Cl
InChI Key
QSSVZVNYQIGOJR-UHFFFAOYSA-N
InChI
InChI=1S/C3Cl3F3/c4-1(2(5)6)3(7,8)9
Names and Synonyms
- 1,1,2-Trichloro-3,3,3-Trifluoro-1-Propene Synonym
- 1-Propene, 1,1,2-trichloro-3,3,3-trifluoro- Synonym
- Propene, 1,1,2-trichloro-3,3,3-trifluoro- Synonym
- 1,1,2-Trichloro-3,3,3-trifluoro-1-propene Synonym
- 1,1,2-Trichlorotrifluoro-1-propene Synonym
- 3,3,3-Trifluoro-1,1,2-trichloropropene Synonym
- 3,3,3-Trifluoro-1,1,2-trichloropropylene Synonym
- 1,1,1-Trifluoro-2,3,3-trichloropropene Synonym
- 1,1,2-Trichloro-3,3,3-fluoropropene Synonym
- NSC 6824 Synonym
- CFC 1213xa Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.39 g/mol | CAS Common Chemistry |
| 199.38600000000002 g/mol | RDKit | |
| 199.386 g/mol | RDKit | |
| 199.377 g/mol | chempirical lib | |
| Density | 1.62 g/cm³ | CAS Common Chemistry |
| 1.6188 g/cm3 @ 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 |
| 3.4342 | RDKit | |
| 3.63 | chempirical lib | |
| Molar Refractivity | 30.64 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 197.9017677 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 199.39 g/mol; density = 1.620 g/mL. Edit any field — others recompute live.
