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Molecule
Aminopyralid
CAS: 150114-71-9 · C6H4Cl2N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 150114-71-9
- Molecular Formula
- C6H4Cl2N2O2
- Molecular Mass
- 207.02 g/mol
Identifiers
CAS Registry Number
150114-71-9
SMILES
Nc1cc(Cl)nc(C(=O)O)c1Cl
InChI Key
NIXXQNOQHKNPEJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H4Cl2N2O2/c7-3-1-2(9)4(8)5(10-3)6(11)12/h1H,(H2,9,10)(H,11,12)
Names and Synonyms
- Aminopyralid Common Name
- 2-Pyridinecarboxylic acid, 4-amino-3,6-dichloro- Synonym
- 4-Amino-3,6-dichloro-2-pyridinecarboxylic acid Synonym
- Aminopyralid Synonym
- 4-Amino-3,6-dichloropyridine-2-carboxylic acid Synonym
- Milestone Synonym
- Milestone (aminopyralid herbicide) Synonym
- 4-Amino-3,6-dichloropicolinic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.02 g/mol | CAS Common Chemistry |
| 207.01600000000002 g/mol | RDKit | |
| 207.016 g/mol | RDKit | |
| 207.01 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Aminopyralid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=NC(Cl)=CC(N)=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H4Cl2N2O2/c7-3-1-2(9)4(8)5(10-3)6(11)12/h1H,(H2,9,10)(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=NIXXQNOQHKNPEJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Aminopyralid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 76.21 Ų | RDKit |
| 75.68 Ų | chempirical lib | |
| LogP | 1.6688 | RDKit |
| Molar Refractivity | 45.628699999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 205.964982728 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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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 = 207.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4Cl2N2O2.
