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Molecule
Oxyfluorfen
CAS: 42874-03-3 · C15H11ClF3NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 42874-03-3
- Molecular Formula
- C15H11ClF3NO4
- Molecular Mass
- 361.70 g/mol
Identifiers
CAS Registry Number
42874-03-3
SMILES
CCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChI Key
OQMBBFQZGJFLBU-UHFFFAOYSA-N
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
Names and Synonyms
- Oxyfluorfen Synonym
- Benzene, 2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)- Synonym
- 2-Chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene Synonym
- 2-Chloro-4-trifluoromethylphenyl 3-ethoxy-4-nitrophenyl ether Synonym
- RH 2915 Synonym
- Oxyfluorfen Synonym
- Goal Synonym
- 4-Trifluoromethyl-2-chloro-3′-ethoxy-4′-nitrophenyl ether Synonym
- RH 2915D Synonym
- 2′-Chloro-3-ethoxy-4′-trifluoromethyl-4-nitrodiphenyl ether Synonym
- Goal 2E Synonym
- Oxygold Synonym
- Galigan Synonym
- Koltar Synonym
- Goal 2XL Synonym
- Fluoxil 24EC Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 361.70 g/mol | CAS Common Chemistry |
| 361.70300000000003 g/mol | RDKit | |
| 361.703 g/mol | RDKit | |
| 361.7 g/mol | chempirical lib | |
| 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 |
| 61.6 Ų | RDKit | |
| 56.76 Ų | chempirical lib | |
| LogP | 5.458000000000003 | RDKit |
| 5.458 | RDKit | |
| Molar Refractivity | 80.79340000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 361.032870172 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
7
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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.
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MW = 361.70 g/mol. Edit any field — others recompute live.
