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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
Names and Synonyms:
2,4-Dinitro-5-Fluoroaniline
Benzenamine, 5-fluoro-2,4-dinitro-
Aniline, 5-fluoro-2,4-dinitro-
5-Fluoro-2,4-dinitrobenzenamine
2,4-Dinitro-5-fluoroaniline
3-Fluoro-4,6-dinitroaniline
5-Fluoro-2,4-dinitroaniline
5-Amino-2,4-dinitro-1-fluorobenzene
NSC 88336
Identifiers:
SMILES:
Nc1cc(F)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:
InChI=1S/C6H4FN3O4/c7-3-1-4(8)6(10(13)14)2-5(3)9(11)12/h1-2H,8H2
Key Properties
Melting Point
186-187 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.11 g/mol | CAS Common Chemistry |
| 201.113 g/mol | RDKit | |
| 201.018583828 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 |
| LogP | 1.2243 | RDKit |
| Molar Refractivity | 44.121199999999995 | RDKit |
