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Molecule
5-Chloro-4-Fluoro-2-Nitrobenzenamine
CAS: 104222-34-6 · C6H4ClFN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 104222-34-6
- Molecular Formula
- C6H4ClFN2O2
- Molecular Mass
- 190.56 g/mol
Identifiers
CAS Registry Number
104222-34-6
SMILES
Nc1cc(Cl)c(F)cc1[N+](=O)[O-]
InChI Key
VRJKEIWZSOHDOH-UHFFFAOYSA-N
InChI
InChI=1S/C6H4ClFN2O2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H,9H2
Names and Synonyms
- 5-Chloro-4-Fluoro-2-Nitrobenzenamine Systematic Name
- Benzenamine, 5-chloro-4-fluoro-2-nitro- Synonym
- 5-Chloro-4-fluoro-2-nitrobenzenamine Synonym
- 3-Chloro-4-fluoro-6-nitroaniline Synonym
- 5-Chloro-4-fluoro-2-nitroaniline Synonym
- 2-Nitro-4-fluoro-5-chloroaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.56 g/mol | CAS Common Chemistry |
| 190.561 g/mol | RDKit | |
| 190.558 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC(F)=C(Cl)C=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H4ClFN2O2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VRJKEIWZSOHDOH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 149.5-150 °C | CAS Common Chemistry |
| Name | 5-Chloro-4-fluoro-2-nitrobenzenamine | 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 | 1.9695 | RDKit |
| Molar Refractivity | 42.476800000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 189.994533268 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 = 190.56 g/mol. Edit any field — others recompute live.
