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Molecule
4,5-Difluoro-2-Nitroaniline
CAS: 78056-39-0 · C6H4F2N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 78056-39-0
- Molecular Formula
- C6H4F2N2O2
- Molecular Mass
- 174.11 g/mol
Identifiers
CAS Registry Number
78056-39-0
SMILES
Nc1cc(F)c(F)cc1[N+](=O)[O-]
InChI Key
WDMCABATCGQAKK-UHFFFAOYSA-N
InChI
InChI=1S/C6H4F2N2O2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H,9H2
Names and Synonyms
- 4,5-Difluoro-2-Nitroaniline Systematic Name
- Benzenamine, 4,5-difluoro-2-nitro- Synonym
- 4,5-Difluoro-2-nitrobenzenamine Synonym
- 4,5-Difluoro-2-nitroaniline Synonym
- 2-Nitro-4,5-difluoroaniline Synonym
- 4,5-Difluoro-2-nitrophenylamine Synonym
- 3,4-Difluoro-6-nitroaniline Synonym
- NSC 402976 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.11 g/mol | CAS Common Chemistry |
| 174.106 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(F)=C(F)C=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H4F2N2O2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WDMCABATCGQAKK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 109-109.5 °C | CAS Common Chemistry |
| Name | 4,5-Difluoro-2-nitroaniline | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.16 Ų | RDKit |
| 64.32 Ų | chempirical lib | |
| LogP | 1.4552 | RDKit |
| Molar Refractivity | 37.424800000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 174.024083808 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 174.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4F2N2O2.
