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Molecule
1,2-Difluorobenzene
CAS: 367-11-3 · C6H4F2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 367-11-3
- Molecular Formula
- C6H4F2
- Molecular Mass
- 114.09 g/mol
Identifiers
CAS Registry Number
367-11-3
SMILES
Fc1ccccc1F
InChI Key
GOYDNIKZWGIXJT-UHFFFAOYSA-N
InChI
InChI=1S/C6H4F2/c7-5-3-1-2-4-6(5)8/h1-4H
Names and Synonyms
- 1,2-Difluorobenzene Systematic Name
- Benzene, 1,2-difluoro- Synonym
- Benzene, o-difluoro- Synonym
- 1,2-Difluorobenzene Synonym
- o-Difluorobenzene Synonym
- NSC 10275 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 | 1.15 g/cm³ | CAS Common Chemistry |
| 1.1496 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,2-Difluorobenzene | CAS Common Chemistry |
| Boiling Point | 94 °C | CAS Common Chemistry |
| Canonical SMILES | FC=1C=CC=CC1F | CAS Common Chemistry |
| InChI | InChI=1S/C6H4F2/c7-5-3-1-2-4-6(5)8/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=GOYDNIKZWGIXJT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -34 °C | CAS Common Chemistry |
| Name | 1,2-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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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 1.150 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4F2.
