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Molecule
1-Fluoro-2,4-Dinitrobenzene
CAS: 70-34-8 · C6H3FN2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 70-34-8
- Molecular Formula
- C6H3FN2O4
- Molecular Mass
- 186.10 g/mol
Identifiers
CAS Registry Number
70-34-8
SMILES
O=[N+]([O-])c1ccc(F)c([N+](=O)[O-])c1
InChI Key
LOTKRQAVGJMPNV-UHFFFAOYSA-N
InChI
InChI=1S/C6H3FN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H
Names and Synonyms
- 1-Fluoro-2,4-Dinitrobenzene Systematic Name
- Benzene, 1-fluoro-2,4-dinitro- Synonym
- 1-Fluoro-2,4-dinitrobenzene Synonym
- DFB Synonym
- 2,4-Dinitrofluorobenzene Synonym
- 2,4-Dinitro-1-fluorobenzene Synonym
- DNFB Synonym
- FDNB Synonym
- Dinitrofluorobenzene Synonym
- Fluorodinitrobenzene Synonym
- 2,4-Dinitrobenzene fluoride Synonym
- 2,4-Dinitrophenyl fluoride Synonym
- 4-Fluoro-1,3-dinitrobenzene Synonym
- NSC 33519 Synonym
- Sanger's reagent Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Boiling Point | 296 °C | CAS Common Chemistry |
| Molecular Mass | 186.10 g/mol | CAS Common Chemistry |
| 186.09799999999998 g/mol | RDKit | |
| 186.098 g/mol | RDKit | |
| Density | 1.47 g/cm³ | CAS Common Chemistry |
| 1.4718 g/cm3 @ 54 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1-Fluoro-2,4-dinitrobenzene | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(F)C(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H3FN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=LOTKRQAVGJMPNV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 25.8 °C | CAS Common Chemistry |
| Name | Dinitrofluorobenzene | CAS Common Chemistry |
| 1-Fluoro-2,4-dinitrobenzene | CAS Common Chemistry | |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.28 Ų | RDKit |
| LogP | 1.6421000000000001 | RDKit |
| 1.6421 | RDKit | |
| Molar Refractivity | 39.70880000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 186.007684796 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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 = 186.10 g/mol; density = 1.470 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3FN2O4.
