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Molecule
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
Identifiers
CAS Registry Number
1918-02-1
SMILES
Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl
InChI Key
NQQVFXUMIDALNH-UHFFFAOYSA-N
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)
Names and Synonyms
- Picloram Common Name
- 2-Pyridinecarboxylic acid, 4-amino-3,5,6-trichloro- Synonym
- Picolinic acid, 4-amino-3,5,6-trichloro- Synonym
- 4-Amino-3,5,6-trichloro-2-pyridinecarboxylic acid Synonym
- 4-Amino-3,5,6-trichloropicolinic acid Synonym
- 4-Amino-3,5,6-trichloro-2-picolinic acid Synonym
- ATCP Synonym
- Picloram Synonym
- Tordon Synonym
- 3,5,6-Trichloro-4-aminopicolinic acid Synonym
- 4-Aminotrichloropicolinic acid Synonym
- 4-Amino-3,5,6-trichloropyridine-2-carboxylic acid Synonym
- Grazon PC Synonym
- NSC 233899 Synonym
- Padron Synonym
- Padron (herbicide) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.46 g/mol | CAS Common Chemistry |
| 241.46099999999998 g/mol | RDKit | |
| 241.461 g/mol | RDKit | |
| 241.452 g/mol | chempirical lib | |
| 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 |
| 75.68 Ų | chempirical lib | |
| LogP | 2.3222 | RDKit |
| Molar Refractivity | 50.63869999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 239.926010376 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 241.46 g/mol. Edit any field — others recompute live.
