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Molecule
3,4-Difluoronitrobenzene
CAS: 369-34-6 · C6H3F2NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 369-34-6
- Molecular Formula
- C6H3F2NO2
- Molecular Mass
- 159.09 g/mol
Identifiers
CAS Registry Number
369-34-6
SMILES
O=[N+]([O-])c1ccc(F)c(F)c1
InChI Key
RUBQQRMAWLSCCJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H3F2NO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H
Names and Synonyms
- 3,4-Difluoronitrobenzene Systematic Name
- Benzene, 1,2-difluoro-4-nitro- Synonym
- 1,2-Difluoro-4-nitrobenzene Synonym
- 3,4-Difluoronitrobenzene Synonym
- 4-Nitro-1,2-difluorobenzene Synonym
- 3,4-Difluoro-1-nitrobenzene 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 | |
| Canonical SMILES | O=N(=O)C1=CC=C(F)C(F)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3F2NO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=RUBQQRMAWLSCCJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,4-Difluoronitrobenzene | 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 |
| Boiling Point | 80-81 °C @ 14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
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.
