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Molecule
1,3-Difluoro-5-Nitrobenzene
CAS: 2265-94-3 · C6H3F2NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2265-94-3
- Molecular Formula
- C6H3F2NO2
- Molecular Mass
- 159.09 g/mol
Identifiers
CAS Registry Number
2265-94-3
SMILES
O=[N+]([O-])c1cc(F)cc(F)c1
InChI Key
AUQBBDWDLJSKMI-UHFFFAOYSA-N
InChI
InChI=1S/C6H3F2NO2/c7-4-1-5(8)3-6(2-4)9(10)11/h1-3H
Names and Synonyms
- 1,3-Difluoro-5-Nitrobenzene Synonym
- Benzene, 1,3-difluoro-5-nitro- Synonym
- 1,3-Difluoro-5-nitrobenzene Synonym
- 3,5-Difluoronitrobenzene Synonym
- 3,5-Difluoro-1-nitrobenzene Synonym
- NSC 10260 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 159.09 g/mol | CAS Common Chemistry |
| 159.09099999999998 g/mol | RDKit | |
| 159.091 g/mol | RDKit | |
| Boiling Point | 176.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=C(F)C=C(F)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3F2NO2/c7-4-1-5(8)3-6(2-4)9(10)11/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=AUQBBDWDLJSKMI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 17 °C | CAS Common Chemistry |
| Name | 1,3-Difluoro-5-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 1.8729999999999998 | RDKit |
| 1.873 | RDKit | |
| Molar Refractivity | 33.01240000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 159.013184776 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 159.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3F2NO2.
