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Molecule
Nitrofen
CAS: 1836-75-5 · C12H7Cl2NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1836-75-5
- Molecular Formula
- C12H7Cl2NO3
- Molecular Mass
- 284.10 g/mol
Identifiers
CAS Registry Number
1836-75-5
SMILES
O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2Cl)cc1
InChI Key
XITQUSLLOSKDTB-UHFFFAOYSA-N
InChI
InChI=1S/C12H7Cl2NO3/c13-8-1-6-12(11(14)7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7H
Names and Synonyms
- Nitrofen Common Name
- TOK E 40 Synonym
- Benzene, 2,4-dichloro-1-(4-nitrophenoxy)- Synonym
- Ether, 2,4-dichlorophenyl p-nitrophenyl Synonym
- 2,4-Dichloro-1-(4-nitrophenoxy)benzene Synonym
- 2,4-Dichlorophenyl p-nitrophenyl ether Synonym
- FW 925 Synonym
- 2,4-Dichloro-4′-nitrodiphenyl ether Synonym
- NIP Synonym
- Nitrofen Synonym
- Nitrophen Synonym
- Nitrophene Synonym
- TOK E 25 Synonym
- TOK (ether) Synonym
- 2,4-Dichlorophenyl 4-nitrophenyl ether Synonym
- 4-(2,4-Dichlorophenoxy)nitrobenzene Synonym
- 4-Nitro-2′,4′-dichlorophenyl ether Synonym
- 4′-Nitro-2,4-dichlorodiphenyl ether Synonym
- TOK E Synonym
- Niclofen Synonym
- Nitrochlor Synonym
- Mezotox Synonym
- Preparation 125 Synonym
- Nitrofen (pesticide) Synonym
- Trizilin Synonym
- 2′,4′-Dichloro-4-nitrodiphenyl ether Synonym
- Trizilin 25 Synonym
- TOK Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.10 g/mol | CAS Common Chemistry |
| 284.098 g/mol | RDKit | |
| 284.092 g/mol | chempirical lib | |
| Density | 1.33 g/cm³ | CAS Common Chemistry |
| 1.33 g/cm3 @ 90 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Nitrofen | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(OC2=CC=C(Cl)C=C2Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H7Cl2NO3/c13-8-1-6-12(11(14)7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=XITQUSLLOSKDTB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 70-71 °C | CAS Common Chemistry |
| Name | Nitrofen | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.370000000000005 Ų | RDKit |
| 52.37 Ų | RDKit | |
| 47.53 Ų | chempirical lib | |
| LogP | 4.693900000000002 | RDKit |
| 4.6939 | RDKit | |
| Molar Refractivity | 69.63240000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 282.980298444 g/mol | RDKit |
| Boiling Point | 180-190 °C @ 0.25 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 284.10 g/mol; density = 1.330 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H7Cl2NO3.
