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Oxyfluorfen
CAS: 42874-03-3 | C15H11ClF3NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
42874-03-3
Molecular Formula:
C15H11ClF3NO4
Molecular Mass:
361.70 g/mol
Names and Synonyms:
Oxyfluorfen
Benzene, 2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)-
2-Chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene
2-Chloro-4-trifluoromethylphenyl 3-ethoxy-4-nitrophenyl ether
RH 2915
Oxyfluorfen
Goal
4-Trifluoromethyl-2-chloro-3′-ethoxy-4′-nitrophenyl ether
RH 2915D
2′-Chloro-3-ethoxy-4′-trifluoromethyl-4-nitrodiphenyl ether
Goal 2E
Oxygold
Galigan
Koltar
Goal 2XL
Fluoxil 24EC
Identifiers:
SMILES:
CCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChI:
InChI=1S/C15H11ClF3NO4/c1-2-23-14-8-10(4-5-12(14)20(21)22)24-13-6-3-9(7-11(13)16)15(17,18)19/h3-8H,2H2,1H3
Key Properties
Boiling Point
358.2 °C
CAS Common Chemistry
Melting Point
84 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 361.70 g/mol | CAS Common Chemistry |
| 361.70300000000003 g/mol | RDKit | |
| 361.032870172 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Oxyfluorfen | CAS Common Chemistry |
| Boiling Point | 358.2 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(OC2=CC=C(C=C2Cl)C(F)(F)F)C=C1OCC | CAS Common Chemistry |
| InChI | InChI=1S/C15H11ClF3NO4/c1-2-23-14-8-10(4-5-12(14)20(21)22)24-13-6-3-9(7-11(13)16)15(17,18)19/h3-8H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OQMBBFQZGJFLBU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 84 °C | CAS Common Chemistry |
| Name | Oxyfluorfen | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 61.599999999999994 Ų | RDKit |
| LogP | 5.458000000000003 | RDKit |
| Molar Refractivity | 80.79340000000002 | RDKit |
