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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
Names and Synonyms:
2-Chloro-1-[(3-Fluorophenyl)Methoxy]-4-Nitrobenzene
Benzene, 2-chloro-1-[(3-fluorophenyl)methoxy]-4-nitro-
2-Chloro-1-[(3-fluorophenyl)methoxy]-4-nitrobenzene
2-Chloro-1-(3-fluorobenzyloxy)-4-nitrobenzene
1-Fluoro-3-[(4-nitro-2-chlorophenoxy)methyl]benzene
3-Chloro-4-[(3-fluorobenzyl)oxy]nitrobenzene
4-(3-Fluorobenzyloxy)-3-chloronitrobenzene
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(OCc2cccc(F)c2)c(Cl)c1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 281.67 g/mol | CAS Common Chemistry |
| 281.66999999999996 g/mol | RDKit | |
| 281.02549904800003 g/mol | RDKit | |
| 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 |
| LogP | 3.966300000000002 | RDKit |
| Molar Refractivity | 68.83840000000002 | RDKit |
