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Nitrofen
CAS: 1836-75-5 | C12H7Cl2NO3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
1836-75-5
Molecular Formula:
C12H7Cl2NO3
Molecular Mass:
284.10 g/mol
Names and Synonyms:
Nitrofen
Benzene, 2,4-dichloro-1-(4-nitrophenoxy)-
Ether, 2,4-dichlorophenyl p-nitrophenyl
2,4-Dichloro-1-(4-nitrophenoxy)benzene
2,4-Dichlorophenyl p-nitrophenyl ether
FW 925
2,4-Dichloro-4′-nitrodiphenyl ether
NIP
Nitrofen
Nitrophen
Nitrophene
TOK E 25
TOK (ether)
2,4-Dichlorophenyl 4-nitrophenyl ether
4-(2,4-Dichlorophenoxy)nitrobenzene
4-Nitro-2′,4′-dichlorophenyl ether
4′-Nitro-2,4-dichlorodiphenyl ether
TOK E
Niclofen
Nitrochlor
Mezotox
Preparation 125
TOK E 40
Nitrofen (pesticide)
Trizilin
2′,4′-Dichloro-4-nitrodiphenyl ether
Trizilin 25
TOK
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2Cl)cc1
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
Key Properties
Boiling Point
180-190 °C @ Press: 0.25 Torr
CAS Common Chemistry
Melting Point
70-71 °C
CAS Common Chemistry
Density
1.33 g/cm³
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 | 284.10 g/mol | CAS Common Chemistry |
| 284.098 g/mol | RDKit | |
| 282.980298444 g/mol | RDKit | |
| Density | 1.33 g/cm³ | CAS Common Chemistry |
| 1.33 g/cm3 @ Temp: 90 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Nitrofen | CAS Common Chemistry |
| Boiling Point | 180-190 °C @ Press: 0.25 Torr | 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 |
| LogP | 4.693900000000002 | RDKit |
| Molar Refractivity | 69.63240000000002 | RDKit |
