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Molecule
4-Fluoro-3-Nitroaniline
CAS: 364-76-1 · C6H5FN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 364-76-1
- Molecular Formula
- C6H5FN2O2
- Molecular Mass
- 156.12 g/mol
Identifiers
CAS Registry Number
364-76-1
SMILES
Nc1ccc(F)c([N+](=O)[O-])c1
InChI Key
LLIOADBCFIXIEU-UHFFFAOYSA-N
InChI
InChI=1S/C6H5FN2O2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H,8H2
Names and Synonyms
- 4-Fluoro-3-Nitroaniline Systematic Name
- Benzenamine, 4-fluoro-3-nitro- Synonym
- Aniline, 4-fluoro-3-nitro- Synonym
- 4-Fluoro-3-nitrobenzenamine Synonym
- 4-Fluoro-3-nitroaniline Synonym
- 3-Nitro-4-fluoroaniline Synonym
- 4-Fluoro-3-nitrophenylamine Synonym
- NSC 10293 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.12 g/mol | CAS Common Chemistry |
| 156.116 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(N)=CC=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C6H5FN2O2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LLIOADBCFIXIEU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 96.5 °C | CAS Common Chemistry |
| Name | 4-Fluoro-3-nitroaniline | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.3161 | RDKit |
| Molar Refractivity | 37.466800000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 156.03350562 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 |
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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 = 156.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5FN2O2.
