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Molecule
2,4-Dinitro-5-Fluoroaniline
CAS: 367-81-7 · C6H4FN3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 367-81-7
- Molecular Formula
- C6H4FN3O4
- Molecular Mass
- 201.11 g/mol
Identifiers
CAS Registry Number
367-81-7
SMILES
Nc1cc(F)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChI Key
RAGRTYREMCPEIV-UHFFFAOYSA-N
InChI
InChI=1S/C6H4FN3O4/c7-3-1-4(8)6(10(13)14)2-5(3)9(11)12/h1-2H,8H2
Names and Synonyms
- 2,4-Dinitro-5-Fluoroaniline Systematic Name
- Benzenamine, 5-fluoro-2,4-dinitro- Synonym
- Aniline, 5-fluoro-2,4-dinitro- Synonym
- 5-Fluoro-2,4-dinitrobenzenamine Synonym
- 2,4-Dinitro-5-fluoroaniline Synonym
- 3-Fluoro-4,6-dinitroaniline Synonym
- 5-Fluoro-2,4-dinitroaniline Synonym
- 5-Amino-2,4-dinitro-1-fluorobenzene Synonym
- NSC 88336 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.11 g/mol | CAS Common Chemistry |
| 201.113 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=C(C(N)=CC1F)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H4FN3O4/c7-3-1-4(8)6(10(13)14)2-5(3)9(11)12/h1-2H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RAGRTYREMCPEIV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 186-187 °C | CAS Common Chemistry |
| Name | 2,4-Dinitro-5-fluoroaniline | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 112.30000000000001 Ų | RDKit |
| 112.3 Ų | RDKit | |
| 102.62 Ų | chempirical lib | |
| LogP | 1.2243 | RDKit |
| Molar Refractivity | 44.121199999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 201.018583828 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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 = 201.11 g/mol. Edit any field — others recompute live.
