octan-2-yl 2-[(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxy]acetate

• ChemBase ID: 158096
• Molecular Formular: C15H21Cl2FN2O3
• Molecular Mass: 367.2432432
• Monoisotopic Mass: 366.09132612
• SMILES: CCCCCCC(C)OC(=O)COc1c(c(c(c(n1)F)Cl)N)Cl
• Canonical SMILES: CCCCCCC(OC(=O)COc1nc(F)c(c(c1Cl)N)Cl)C
• InChI: InChI=1S/C15H21Cl2FN2O3/c1-3-4-5-6-7-9(2)23-10(21)8-22-15-12(17)13(19)11(16)14(18)20-15/h9H,3-8H2,1-2H3,(H2,19,20)
• InChIKey: OLZQTUCTGLHFTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octan-2-yl 2-[(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxy]acetate
• IUPAC Traditional name: fluroxypyr-meptyl
• Synonyms: 1-Methylheptyl (4-amino-3,5-dichloro-6-fluoro-2-pyridyloxy)acetate; Fluroxypyr-1-methylheptyl ester; 1-甲基庚基 (4-氨基-3,5-二氯-6-氟代-2-吡啶氧基)醋酸酯; 氟草烟-1-甲基庚基酯

Database IDs

• CAS Number: 81406-37-3
• EC Number: 279-752-9
• MDL Number: MFCD00144318
• PubChem SID: 162252232; 24862842
• PubChem CID: 54745

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.806213
• LogD (pH = 7.4): 4.806213
• Log P: 4.806213
• Molar Refractivity: 89.168 cm^3
• Polarizability: 34.100048 Å^3
• Polar Surface Area: 74.44 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: AF2503000
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C15H21Cl2FN2O3

DETAILS

Sigma Aldrich - 36780

Legal Information
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