prop-2-yn-1-yl (2R)-2-{4-[(5-chloro-3-fluoropyridin-2-yl)oxy]phenoxy}propanoate

• ChemBase ID: 157104
• Molecular Formular: C17H13ClFNO4
• Molecular Mass: 349.7408232
• Monoisotopic Mass: 349.0517138
• SMILES: C[C@H](C(=O)OCC#C)Oc1ccc(cc1)Oc1c(cc(cn1)Cl)F
• Canonical SMILES: C#CCOC(=O)[C@H](Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C
• InChI: InChI=1S/C17H13ClFNO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3/t11-/m1/s1
• InChIKey: JBDHZKLJNAIJNC-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-yn-1-yl (2R)-2-{4-[(5-chloro-3-fluoropyridin-2-yl)oxy]phenoxy}propanoate
• IUPAC Traditional name: prop-2-yn-1-yl (2R)-2-{4-[(5-chloro-3-fluoropyridin-2-yl)oxy]phenoxy}propanoate
• Synonyms: 2-Propynyl (R)-2-[4-(5-chloro-3-fluoro-2-pyridinyloxy)phenoxy]propionate; Clodinafop-propargyl; (2R)-2-[4-[(5-Chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoic Acid 2-Propyn-1-yl Ester; Prop-2-ynyl (R)-2-[4-(5-chloro-3-fluoropyridin-2-yloxy)phenoxy]propanoate; Topik; Clodinafop Propargyl; 炔草酸

Database IDs

• CAS Number: 105512-06-9
• MDL Number: MFCD01632328
• Beilstein Number: 8857008
• PubChem SID: 162251241; 24869830
• PubChem CID: 92431

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8601182
• LogD (pH = 7.4): 3.8601182
• Log P: 3.8601182
• Molar Refractivity: 84.8676 cm^3
• Polarizability: 32.817253 Å^3
• Polar Surface Area: 57.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 20/22-43-50/53
• Safety Statements: 36/37-60-61
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H373-H410
• GHS Precautionary statements: P273-P280-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C17H13ClFNO4

DETAILS

Sigma Aldrich - 31676

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

Toronto Research Chemicals - C584515

Herbicides for weed control in wheat.

REFERENCES

• Aliverdi, A., et al.: Weed Biol. Management, 9, 292 (2009)
• Hochberg, O., et al.: Weed Res., 49, 37 (2009)
• Liu, B., et al.: J. Agric. Food Chem., 58, 2673 (2009)