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Molecule
1,4-Difluorobenzene
CAS: 540-36-3 · C6H4F2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 540-36-3
- Molecular Formula
- C6H4F2
- Molecular Mass
- 114.09 g/mol
Identifiers
CAS Registry Number
540-36-3
SMILES
Fc1ccc(F)cc1
InChI Key
QUGUFLJIAFISSW-UHFFFAOYSA-N
InChI
InChI=1S/C6H4F2/c7-5-1-2-6(8)4-3-5/h1-4H
Names and Synonyms
- 1,4-Difluorobenzene Systematic Name
- Benzene, 1,4-difluoro- Synonym
- Benzene, p-difluoro- Synonym
- 1,4-Difluorobenzene Synonym
- p-Difluorobenzene Synonym
- NSC 10286 Synonym
- 2,5-Difluorobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.09 g/mol | CAS Common Chemistry |
| 114.094 g/mol | RDKit | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.1725 g/cm3 @ 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 |
| 1.9648 | RDKit | |
| 1.85 | chempirical lib | |
| Molar Refractivity | 26.357999999999997 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 114.028106568 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
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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.
External Resources
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MW = 114.09 g/mol; density = 1.170 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4F2.
