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Molecule
Aclonifen
CAS: 74070-46-5 · C12H9ClN2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 74070-46-5
- Molecular Formula
- C12H9ClN2O3
- Molecular Mass
- 264.67 g/mol
Identifiers
CAS Registry Number
74070-46-5
SMILES
Nc1c([N+](=O)[O-])ccc(Oc2ccccc2)c1Cl
InChI Key
DDBMQDADIHOWIC-UHFFFAOYSA-N
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
Names and Synonyms
- Aclonifen Synonym
- Benzenamine, 2-chloro-6-nitro-3-phenoxy- Synonym
- 2-Chloro-6-nitro-3-phenoxybenzenamine Synonym
- CME 127 Synonym
- Aclonifen Synonym
- 2-Chloro-6-nitro-3-phenoxyaniline Synonym
- Bandren Synonym
- Bandur Synonym
- KUB 3359 Synonym
- Challenge 600 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 264.67 g/mol | CAS Common Chemistry |
| 264.668 g/mol | RDKit | |
| 264.665 g/mol | chempirical lib | |
| 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 |
| 73.55 Ų | chempirical lib | |
| LogP | 3.622700000000001 | RDKit |
| 3.6227 | RDKit | |
| Molar Refractivity | 69.03480000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 264.030169828 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 264.67 g/mol. Edit any field — others recompute live.
