2-butoxyethyl 2-[(3,5,6-trichloropyridin-2-yl)oxy]acetate

• ChemBase ID: 158298
• Molecular Formular: C13H16Cl3NO4
• Molecular Mass: 356.62944
• Monoisotopic Mass: 355.01449104
• SMILES: CCCCOCCOC(=O)COc1c(cc(c(n1)Cl)Cl)Cl
• Canonical SMILES: CCCCOCCOC(=O)COc1nc(Cl)c(cc1Cl)Cl
• InChI: InChI=1S/C13H16Cl3NO4/c1-2-3-4-19-5-6-20-11(18)8-21-13-10(15)7-9(14)12(16)17-13/h7H,2-6,8H2,1H3
• InChIKey: IVDRCZNHVGQBHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butoxyethyl 2-[(3,5,6-trichloropyridin-2-yl)oxy]acetate
• IUPAC Traditional name: triclopyr ester
• Synonyms: Triclopyr 2-butoxyethylester; 绿草定 2-丁氧基乙酯

Database IDs

• CAS Number: 64700-56-7
• EC Number: 265-024-8
• MDL Number: MFCD00145446
• Beilstein Number: 8155305
• PubChem SID: 24862513; 162252434
• PubChem CID: 47455

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.1254716
• LogD (pH = 7.4): 4.1254716
• Log P: 4.1254716
• Molar Refractivity: 81.9243 cm^3
• Polarizability: 32.272335 Å^3
• Polar Surface Area: 57.65 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: AJ8970000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-38
• Safety Statements: 23-24/25
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C13H16Cl3NO4

DETAILS

Sigma Aldrich - 36538

Legal Information
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