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Molecule
2-Chloro-1-[(3-Fluorophenyl)Methoxy]-4-Nitrobenzene
CAS: 443882-99-3 · C13H9ClFNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 443882-99-3
- Molecular Formula
- C13H9ClFNO3
- Molecular Mass
- 281.67 g/mol
Identifiers
CAS Registry Number
443882-99-3
SMILES
O=[N+]([O-])c1ccc(OCc2cccc(F)c2)c(Cl)c1
InChI Key
SFTHVDYRPHJAND-UHFFFAOYSA-N
InChI
InChI=1S/C13H9ClFNO3/c14-12-7-11(16(17)18)4-5-13(12)19-8-9-2-1-3-10(15)6-9/h1-7H,8H2
Names and Synonyms
- 2-Chloro-1-[(3-Fluorophenyl)Methoxy]-4-Nitrobenzene Synonym
- Benzene, 2-chloro-1-[(3-fluorophenyl)methoxy]-4-nitro- Synonym
- 2-Chloro-1-[(3-fluorophenyl)methoxy]-4-nitrobenzene Synonym
- 2-Chloro-1-(3-fluorobenzyloxy)-4-nitrobenzene Synonym
- 1-Fluoro-3-[(4-nitro-2-chlorophenoxy)methyl]benzene Synonym
- 3-Chloro-4-[(3-fluorobenzyl)oxy]nitrobenzene Synonym
- 4-(3-Fluorobenzyloxy)-3-chloronitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 281.67 g/mol | CAS Common Chemistry |
| 281.66999999999996 g/mol | RDKit | |
| 281.667 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC=C(OCC=2C=CC=C(F)C2)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H9ClFNO3/c14-12-7-11(16(17)18)4-5-13(12)19-8-9-2-1-3-10(15)6-9/h1-7H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SFTHVDYRPHJAND-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloro-1-[(3-fluorophenyl)methoxy]-4-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.370000000000005 Ų | RDKit |
| 52.37 Ų | RDKit | |
| 47.53 Ų | chempirical lib | |
| LogP | 3.966300000000002 | RDKit |
| 3.9663 | RDKit | |
| Molar Refractivity | 68.83840000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 281.02549904800003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
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MW = 281.67 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H9ClFNO3.
