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Aclonifen
CAS: 74070-46-5 | C12H9ClN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
74070-46-5
Molecular Formula:
C12H9ClN2O3
Molecular Mass:
264.67 g/mol
Names and Synonyms:
Aclonifen
Benzenamine, 2-chloro-6-nitro-3-phenoxy-
2-Chloro-6-nitro-3-phenoxybenzenamine
CME 127
Aclonifen
2-Chloro-6-nitro-3-phenoxyaniline
Bandren
Bandur
KUB 3359
Challenge 600
Identifiers:
SMILES:
Nc1c([N+](=O)[O-])ccc(Oc2ccccc2)c1Cl
InChI:
InChI=1S/C12H9ClN2O3/c13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17/h1-7H,14H2
Key Properties
Melting Point
81.5 °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 | 264.67 g/mol | CAS Common Chemistry |
| 264.668 g/mol | RDKit | |
| 264.030169828 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Aclonifen | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(OC=2C=CC=CC2)C(Cl)=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C12H9ClN2O3/c13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17/h1-7H,14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DDBMQDADIHOWIC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 81.5 °C | CAS Common Chemistry |
| Name | Aclonifen | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 78.39 Ų | RDKit |
| LogP | 3.622700000000001 | RDKit |
| Molar Refractivity | 69.03480000000002 | RDKit |
