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Picloram
CAS: 1918-02-1 | C6H3Cl3N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1918-02-1
Molecular Formula:
C6H3Cl3N2O2
Molecular Mass:
241.46 g/mol
Names and Synonyms:
Picloram
2-Pyridinecarboxylic acid, 4-amino-3,5,6-trichloro-
Picolinic acid, 4-amino-3,5,6-trichloro-
4-Amino-3,5,6-trichloro-2-pyridinecarboxylic acid
4-Amino-3,5,6-trichloropicolinic acid
4-Amino-3,5,6-trichloro-2-picolinic acid
ATCP
Picloram
Tordon
3,5,6-Trichloro-4-aminopicolinic acid
4-Aminotrichloropicolinic acid
4-Amino-3,5,6-trichloropyridine-2-carboxylic acid
Grazon PC
NSC 233899
Padron
Padron (herbicide)
Identifiers:
SMILES:
Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl
InChI:
InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13)
Key Properties
Melting Point
218.5 °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 | 241.46 g/mol | CAS Common Chemistry |
| 241.46099999999998 g/mol | RDKit | |
| 239.926010376 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Picloram | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=NC(Cl)=C(Cl)C(N)=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=NQQVFXUMIDALNH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 218.5 °C | CAS Common Chemistry |
| Name | Picloram | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.3222 | RDKit |
| Molar Refractivity | 50.63869999999999 | RDKit |
