2-[(3,5,6-trichloropyridin-2-yl)oxy]acetic acid

• ChemBase ID: 129985
• Molecular Formular: C7H4Cl3NO3
• Molecular Mass: 256.47056
• Monoisotopic Mass: 254.92567603
• SMILES: Clc1c(OCC(=O)O)nc(Cl)c(Cl)c1
• Canonical SMILES: OC(=O)COc1nc(Cl)c(cc1Cl)Cl
• InChI: InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13)
• InChIKey: REEQLXCGVXDJSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,5,6-trichloropyridin-2-yl)oxy]acetic acid
• IUPAC Traditional name: triclopyr
• Synonyms: Triclopyr; Triclopyr; 2-[(3,5,6-Trichloro-2-pyridinyl)oxy]acetic Acid; [(3,5,6-tTichloro-2-pyridyl)oxy]acetic Acid; 3,5,6-TPA; 3,5,6-Trichloro-2-pyridinyloxyacetic Acid; 3,5,6-Trichloro-2-pyridyloxyacetic Acid; Dowco 233; Garlon; Garlon 2; Garlon 250; Maxim; NSC 190671; Redeem; Release; Remedy; 绿草定

Database IDs

• CAS Number: 55335-06-3
• EC Number: 259-597-3
• MDL Number: MFCD00072514
• Beilstein Number: 225301
• PubChem SID: 24899226; 162224271; 24862869
• PubChem CID: 41428
• Unique Ingredient Identifier: MV06PHJ6I0
• Wikipedia Title: Triclopyr

CALCULATED PROPERTIES

• Acid pKa: 2.27723
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3461657
• LogD (pH = 7.4): -0.81587714
• Log P: 2.7026541
• Molar Refractivity: 52.2381 cm^3
• Polarizability: 20.428135 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 440 mg/L in water; 989 g/kg in acetone
• Apperance: Fluffy solid
• Melting Point: 148-150 °C
• pKa: 2.68

Safety Information

• RTECS: AJ9000000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 22-24/25; R
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 500 mg
• Empirical Formula (Hill Notation): C7H4Cl3NO3

DETAILS

Sigma Aldrich - 32016

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

Toronto Research Chemicals - T773820

Triclopyr is a selective post-emergence herbicide.

REFERENCES

• Coupe, R., et al.: Sci. Total Environ., 248, 227 (2000)
• Lu, C., et al.: Environ. Res., 84, 290 (2000)