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1,3,5-Trifluorobenzene
CAS: 372-38-3 | C6H3F3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
372-38-3
Molecular Formula:
C6H3F3
Molecular Mass:
132.08 g/mol
Names and Synonyms:
1,3,5-Trifluorobenzene
Benzene, 1,3,5-trifluoro-
1,3,5-Trifluorobenzene
sym-Trifluorobenzene
NSC 10264
Identifiers:
SMILES:
Fc1cc(F)cc(F)c1
InChI:
InChI=1S/C6H3F3/c7-4-1-5(8)3-6(9)2-4/h1-3H
Key Properties
Boiling Point
75.5 °C
CAS Common Chemistry
Melting Point
-5.5 °C
CAS Common Chemistry
Density
1.28 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 | 132.08 g/mol | CAS Common Chemistry |
| 132.084 g/mol | RDKit | |
| 132.018684756 g/mol | RDKit | |
| Density | 1.28 g/cm³ | CAS Common Chemistry |
| 1.277 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 75.5 °C | CAS Common Chemistry |
| Canonical SMILES | FC=1C=C(F)C=C(F)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3F3/c7-4-1-5(8)3-6(9)2-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=JXUKFFRPLNTYIV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -5.5 °C | CAS Common Chemistry |
| Name | 1,3,5-Trifluorobenzene | 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 | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.1039 | RDKit |
| Molar Refractivity | 26.316 | RDKit |
