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Molecule
Bifenox
CAS: 42576-02-3 · C14H9Cl2NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 42576-02-3
- Molecular Formula
- C14H9Cl2NO5
- Molecular Mass
- 342.13 g/mol
Identifiers
CAS Registry Number
42576-02-3
SMILES
COC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-]
InChI Key
SUSRORUBZHMPCO-UHFFFAOYSA-N
InChI
InChI=1S/C14H9Cl2NO5/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16/h2-7H,1H3
Names and Synonyms
- Bifenox Synonym
- Benzoic acid, 5-(2,4-dichlorophenoxy)-2-nitro-, methyl ester Synonym
- Modown Synonym
- MC 4379 Synonym
- Methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate Synonym
- Bifenox Synonym
- 2,4-Dichlorophenyl 3-(methoxycarbonyl)-4-nitrophenyl ether Synonym
- 2,4-Dichlorophenyl 3′-carbomethoxy-4′-nitrophenyl ether Synonym
- Biphenox Synonym
- 2,4-Dichlorophenyl-3′-methoxycarbonyl-4′-nitrophenyl ether Synonym
- MC 79 Synonym
- 3-Carbomethoxy-2′,4′-dichloro-4-nitrodiphenyl ether Synonym
- Modown 4F Synonym
- Weeral Synonym
- Fox Synonym
- Jiazhichucaomi Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 342.13 g/mol | CAS Common Chemistry |
| 342.1340000000001 g/mol | RDKit | |
| 342.134 g/mol | RDKit | |
| 342.128 g/mol | chempirical lib | |
| Density | 1.16 g/cm³ | CAS Common Chemistry |
| 1.155 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bifenox | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1=CC(OC2=CC=C(Cl)C=C2Cl)=CC=C1N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C14H9Cl2NO5/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16/h2-7H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SUSRORUBZHMPCO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 85 °C | CAS Common Chemistry |
| Name | Bifenox | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 78.67 Ų | RDKit |
| 73.83 Ų | chempirical lib | |
| LogP | 4.480500000000003 | RDKit |
| 4.4805 | RDKit | |
| Molar Refractivity | 80.97190000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 340.985777748 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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100
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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 = 342.13 g/mol; density = 1.160 g/mL. Edit any field — others recompute live.
