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1,2,3,4-Tetrafluorobenzene
CAS: 551-62-2 | C6H2F4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
551-62-2
Molecular Formula:
C6H2F4
Molecular Mass:
150.07 g/mol
Names and Synonyms:
1,2,3,4-Tetrafluorobenzene
Benzene, 1,2,3,4-tetrafluoro-
1,2,3,4-Tetrafluorobenzene
2,3,4,5-Tetrafluorobenzene
o-Tetrafluorobenzene
NSC 21635
Identifiers:
SMILES:
Fc1ccc(F)c(F)c1F
InChI:
InChI=1S/C6H2F4/c7-3-1-2-4(8)6(10)5(3)9/h1-2H
Key Properties
Boiling Point
94.3 °C
CAS Common Chemistry
Melting Point
-42 °C
CAS Common Chemistry
Density
1.40 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 | 150.07 g/mol | CAS Common Chemistry |
| 150.074 g/mol | RDKit | |
| 150.009262944 g/mol | RDKit | |
| Density | 1.40 g/cm³ | CAS Common Chemistry |
| 1.4010 g/cm3 @ Temp: 25.5 °C | CAS Common Chemistry | |
| Boiling Point | 94.3 °C | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=C(F)C(F)=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C6H2F4/c7-3-1-2-4(8)6(10)5(3)9/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=SOZFIIXUNAKEJP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -42 °C | CAS Common Chemistry |
| Name | 1,2,3,4-Tetrafluorobenzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.2430000000000003 | RDKit |
| Molar Refractivity | 26.274 | RDKit |
