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Molecule
4-(2-Fluoro-4-Nitrophenyl)Morpholine
CAS: 2689-39-6 · C10H11FN2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2689-39-6
- Molecular Formula
- C10H11FN2O3
- Molecular Mass
- 226.21 g/mol
Identifiers
CAS Registry Number
2689-39-6
SMILES
O=[N+]([O-])c1ccc(N2CCOCC2)c(F)c1
InChI Key
ZEQCFSSBZPZEFJ-UHFFFAOYSA-N
InChI
InChI=1S/C10H11FN2O3/c11-9-7-8(13(14)15)1-2-10(9)12-3-5-16-6-4-12/h1-2,7H,3-6H2
Names and Synonyms
- 4-(2-Fluoro-4-Nitrophenyl)Morpholine Systematic Name
- Morpholine, 4-(2-fluoro-4-nitrophenyl)- Synonym
- 4-(2-Fluoro-4-nitrophenyl)morpholine Synonym
- N-(2-Fluoro-4-nitrophenyl)morpholine Synonym
- 3-Fluoro-4-morpholine-4-yl-nitrobenzene Synonym
- 3-Fluoro-4-morpholinonitrobenzene Synonym
- 3-Fluoro-4-morpholin-4-yl-1-nitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.21 g/mol | CAS Common Chemistry |
| 226.20699999999994 g/mol | RDKit | |
| 226.207 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(C(F)=C1)N2CCOCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H11FN2O3/c11-9-7-8(13(14)15)1-2-10(9)12-3-5-16-6-4-12/h1-2,7H,3-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZEQCFSSBZPZEFJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 112-113 °C | CAS Common Chemistry |
| Name | 4-(2-Fluoro-4-nitrophenyl)morpholine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.61 Ų | RDKit |
| 50.54 Ų | chempirical lib | |
| LogP | 1.5705 | RDKit |
| Molar Refractivity | 56.08640000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 226.075370432 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 = 226.21 g/mol. Edit any field — others recompute live.
