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Molecule
3-Fluoro-4-Nitrobenzenamine
CAS: 2369-13-3 · C6H5FN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2369-13-3
- Molecular Formula
- C6H5FN2O2
- Molecular Mass
- 156.12 g/mol
Identifiers
CAS Registry Number
2369-13-3
SMILES
Nc1ccc([N+](=O)[O-])c(F)c1
InChI Key
KKQPNAPYVIIXFB-UHFFFAOYSA-N
InChI
InChI=1S/C6H5FN2O2/c7-5-3-4(8)1-2-6(5)9(10)11/h1-3H,8H2
Names and Synonyms
- 3-Fluoro-4-Nitrobenzenamine Systematic Name
- Benzenamine, 3-fluoro-4-nitro- Synonym
- Aniline, 3-fluoro-4-nitro- Synonym
- 3-Fluoro-4-nitrobenzenamine Synonym
- 3-Fluoro-4-nitroaniline Synonym
- NSC 402983 Synonym
- 4-Nitro-3-fluoroaniline 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=C(N)C=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C6H5FN2O2/c7-5-3-4(8)1-2-6(5)9(10)11/h1-3H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KKQPNAPYVIIXFB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 252-253 °C | CAS Common Chemistry |
| Name | 3-Fluoro-4-nitrobenzenamine | 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
9
8
7
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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 = 156.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5FN2O2.
