3,6-dichloropyridine-2-carboxylic acid

• ChemBase ID: 14972
• Molecular Formular: C6H3Cl2NO2
• Molecular Mass: 191.99952
• Monoisotopic Mass: 190.9540837
• SMILES: c1c(nc(c(c1)Cl)C(=O)O)Cl
• Canonical SMILES: Clc1ccc(c(n1)C(=O)O)Cl
• InChI: InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11)
• InChIKey: HUBANNPOLNYSAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dichloropyridine-2-carboxylic acid
• IUPAC Traditional name: clopyralid
• Synonyms: 3,6-dichloropicolinic acid; Clopyralid; 3,6-Dichloropyridine-2-carboxylic acid; 3,6-Dichloropicolinic acid; Clopyralid; 3,6-Dichloro-2-pyridinecarboxylic acid; 3,6-Dichloropyridine-2-carboxylic acid; 3,6-Dichloro-pyridine-2-carboxylic acid; Clopyralid; 3,6-Dichloro-2-pyridinecarboxylic Acid; 3,6-Dichloro-2-picolinic Acid; Cirtoxin; Dichloro pyridine acid; Dowco 290; IWD 3523; Lontrel; Lontrel 100; Lontrel 3; Lontrel 300; Lontrel L; 3,6-二氯吡啶-2-羰酸; 二氯吡啶酸; 毕克草

Database IDs

• CAS Number: 1702-17-6
• EC Number: 216-935-4
• MDL Number: MFCD00078655
• Beilstein Number: 473755
• Merck Index: 142400
• PubChem SID: 24862772; 160978279
• PubChem CID: 15553
• Chemspider ID: 14797
• KEGG ID: C18779
• Wikipedia Title: Clopyralid

CALCULATED PROPERTIES

• Acid pKa: 3.2026584
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.04775728
• LogD (pH = 7.4): -1.217745
• Log P: 2.2272732
• Molar Refractivity: 41.4562 cm^3
• Polarizability: 15.813903 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; ~1000 ppm in water; DMSO
• Apperance: White crystalline solid; White to Pale Yellow Solid
• Melting Point: 149 - 151°C; 150-152 °C; 150-152°C; 151-152°C; ca 150°C dec.
• Flash Point: >100 °C; >100°C; >100°C(212°F); >212 °F
• Hydrophobicity(logP): 2.103

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere
• Storage Warning: IRRITANT; Irritant/Keep Cold
• RTECS: TJ7500700; TJ7550700
• European Hazard Symbols: Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 41
• Safety Statements: 2-26-39; 26-39; R
• TSCA Listed: false; 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338; P280-P305+P351+P338-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 95%; 96%; 98%
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C6H3Cl2NO2

DETAILS

Sigma Aldrich - 36758

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - C587350

Systemic post-emergence herbicide for use in food crops and mesquite.

REFERENCES

• Pik, A.J., J. Agric. Food Chem., 25, 1054 (1977)
• Bovey, R.W., et al.: Weed. Sci., 33, 349 (1977)