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Molecule
2-(2,4-Difluorophenoxy)-3-Nitropyridine
CAS: 175135-62-3 · C11H6F2N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 175135-62-3
- Molecular Formula
- C11H6F2N2O3
- Molecular Mass
- 252.18 g/mol
Identifiers
CAS Registry Number
175135-62-3
SMILES
O=[N+]([O-])c1cccnc1Oc1ccc(F)cc1F
InChI Key
WZRAMZMIQUBNMG-UHFFFAOYSA-N
InChI
InChI=1S/C11H6F2N2O3/c12-7-3-4-10(8(13)6-7)18-11-9(15(16)17)2-1-5-14-11/h1-6H
Names and Synonyms
- 2-(2,4-Difluorophenoxy)-3-Nitropyridine Synonym
- Pyridine, 2-(2,4-difluorophenoxy)-3-nitro- Synonym
- 2-(2,4-Difluorophenoxy)-3-nitropyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.18 g/mol | CAS Common Chemistry |
| 252.17599999999996 g/mol | RDKit | |
| 252.176 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=CN=C1OC2=CC=C(F)C=C2F | CAS Common Chemistry |
| InChI | InChI=1S/C11H6F2N2O3/c12-7-3-4-10(8(13)6-7)18-11-9(15(16)17)2-1-5-14-11/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=WZRAMZMIQUBNMG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 53-54 °C | CAS Common Chemistry |
| Name | 2-(2,4-Difluorophenoxy)-3-nitropyridine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 65.26 Ų | RDKit |
| 59.89 Ų | chempirical lib | |
| LogP | 3.0603000000000007 | RDKit |
| 3.0603 | RDKit | |
| Molar Refractivity | 57.32340000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 252.034648492 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 252.18 g/mol. Edit any field — others recompute live.
