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Aminopyralid
CAS: 150114-71-9 | C6H4Cl2N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
150114-71-9
Molecular Formula:
C6H4Cl2N2O2
Molecular Mass:
207.02 g/mol
Names and Synonyms:
Aminopyralid
2-Pyridinecarboxylic acid, 4-amino-3,6-dichloro-
4-Amino-3,6-dichloro-2-pyridinecarboxylic acid
Aminopyralid
4-Amino-3,6-dichloropyridine-2-carboxylic acid
Milestone
Milestone (aminopyralid herbicide)
4-Amino-3,6-dichloropicolinic acid
Identifiers:
SMILES:
Nc1cc(Cl)nc(C(=O)O)c1Cl
InChI:
InChI=1S/C6H4Cl2N2O2/c7-3-1-2(9)4(8)5(10-3)6(11)12/h1H,(H2,9,10)(H,11,12)
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 | 207.02 g/mol | CAS Common Chemistry |
| 207.01600000000002 g/mol | RDKit | |
| 205.964982728 g/mol | RDKit | |
| 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 |
| LogP | 1.6688 | RDKit |
| Molar Refractivity | 45.628699999999995 | RDKit |
