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3,3,3-Trifluoropropene
CAS: 677-21-4 | C3H3F3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
677-21-4
Molecular Formula:
C3H3F3
Molecular Weight:
96.051 g/mol
Names and Synonyms:
3,3,3-Trifluoropropene
1-Propene, 3,3,3-trifluoro-
Propene, 3,3,3-trifluoro-
3,3,3-Trifluoro-1-propene
3,3,3-Trifluoropropylene
1,1,1-Trifluoropropene
3,3,3-Trifluoropropene
(Trifluoromethyl)ethylene
1,1,1-Trifluoro-2-propene
R 1243
(Trifluoromethyl)ethene
HFC 1243zf
HFO 1243zf
R 1243zf
(Perfluoromethyl)ethylene
1243zf
HFO 1343zf
Identifiers:
SMILES:
C=CC(F)(F)F
InChI:
InChI=1S/C3H3F3/c1-2-3(4,5)6/h2H,1H2
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 |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
Shift (ppm) | DEPT | Assignment |
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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
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 96.051 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 96.018684756 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 6 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 0 count | RDKit |
Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 0 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 0 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | 1.7347 | RDKit |
molecular_mass | 96.05 g/mol | Legacy Database |
density | 1.00 g/cm³ | Legacy Database |
cas-boiling-point | -17 °C None | Legacy Database |
cas-canonical-smile | FC(F)(F)C=C None | Legacy Database |
cas-density | 0.9961 g/cm3 None | Legacy Database |
cas-inchi | InChI=1S/C3H3F3/c1-2-3(4,5)6/h2H,1H2 None | Legacy Database |
cas-inchi-key | InChIKey=FDMFUZHCIRHGRG-UHFFFAOYSA-N None | Legacy Database |
cas-name | 3,3,3-Trifluoropropene None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 16.252000000000002 | RDKit |