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

• ChemBase ID: 158507
• Molecular Formular: C7H5Cl2FN2O3
• Molecular Mass: 255.0306032
• Monoisotopic Mass: 253.96612561
• SMILES: C(C(=O)O)Oc1c(c(c(c(n1)F)Cl)N)Cl
• Canonical SMILES: OC(=O)COc1nc(F)c(c(c1Cl)N)Cl
• InChI: InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14)
• InChIKey: MEFQWPUMEMWTJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxy]acetic acid
• IUPAC Traditional name: fluroxypyr
• Synonyms: 2-[(4-Amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetic Acid; EF 689; 4-Amino-3,5-dichloro-6-fluoro-2-pyridyl)oxy]acetic Acid; Fluroxypyr; Fluroxypyr; 氟草烟

Database IDs

• CAS Number: 69377-81-7
• MDL Number: MFCD01311822
• Beilstein Number: 7136185
• PubChem SID: 162252643; 24869330
• PubChem CID: 50465

CALCULATED PROPERTIES

• Acid pKa: 2.411014
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3688205
• LogD (pH = 7.4): -1.9285141
• Log P: 1.586139
• Molar Refractivity: 52.3035 cm^3
• Polarizability: 19.439817 Å^3
• Polar Surface Area: 85.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: AF2500000
• German water hazard class: 2
• Risk Statements: 52/53
• Safety Statements: 61
• GHS Hazard statements: H412
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C7H5Cl2FN2O3

DETAILS

Sigma Aldrich - 45758

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

Toronto Research Chemicals - F598780

Fluroxypyr is a systemic and selective herbicide. Fluroxypyr is used for the control of broad-leaved weeds in small grain cereals, maize, pastures, range land and turf. Fluroxypyr is a synthetic auxin.

REFERENCES

• Radivojevic, L. et al.: Pesticidi, 16, 181 (2001)
• Roberts, H.A. et al.: Tests Agrochem. Cult., 6, 96 (2001)
• Sanders, G.E. et al.: Ann. Appl. Biol., 111, 385 (2001)