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1,4-Difluorobenzene
CAS: 540-36-3 | C6H4F2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
540-36-3
Molecular Formula:
C6H4F2
Molecular Mass:
114.09 g/mol
Names and Synonyms:
1,4-Difluorobenzene
Benzene, 1,4-difluoro-
Benzene, p-difluoro-
1,4-Difluorobenzene
p-Difluorobenzene
NSC 10286
2,5-Difluorobenzene
Identifiers:
SMILES:
Fc1ccc(F)cc1
InChI:
InChI=1S/C6H4F2/c7-5-1-2-6(8)4-3-5/h1-4H
Key Properties
Boiling Point
89 °C
CAS Common Chemistry
Melting Point
-13 °C
CAS Common Chemistry
Density
1.17 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 | 114.09 g/mol | CAS Common Chemistry |
| 114.094 g/mol | RDKit | |
| 114.028106568 g/mol | RDKit | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.1725 g/cm3 @ Temp: 18.5 °C | CAS Common Chemistry | |
| Boiling Point | 89 °C | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=C(F)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4F2/c7-5-1-2-6(8)4-3-5/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=QUGUFLJIAFISSW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -13 °C | CAS Common Chemistry |
| Name | 1,4-Difluorobenzene | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 1.9647999999999999 | RDKit |
| Molar Refractivity | 26.357999999999997 | RDKit |
