2-{[(propan-2-ylidene)amino]oxy}ethyl (2R)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate

• ChemBase ID: 157087
• Molecular Formular: C22H22ClN3O5
• Molecular Mass: 443.88018
• Monoisotopic Mass: 443.1247985
• SMILES: C[C@H](C(=O)OCCON=C(C)C)Oc1ccc(cc1)Oc1cnc2cc(ccc2n1)Cl
• Canonical SMILES: O=C([C@H](Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C
• InChI: InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3/t15-/m1/s1
• InChIKey: FROBCXTULYFHEJ-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(propan-2-ylidene)amino]oxy}ethyl (2R)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate
• IUPAC Traditional name: 2-[(propan-2-ylideneamino)oxy]ethyl (2R)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate
• Synonyms: Propaquizafop; 喔草酯

Database IDs

• CAS Number: 111479-05-1
• MDL Number: MFCD02181171
• PubChem SID: 162251224; 24869644
• PubChem CID: 16213016

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.353967
• LogD (pH = 7.4): 4.35502
• Log P: 4.3550334
• Molar Refractivity: 113.1501 cm^3
• Polarizability: 45.86373 Å^3
• Polar Surface Area: 92.13 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: UA2458258
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 20
• Safety Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H332
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C22H22ClN3O5

DETAILS

Sigma Aldrich - 31572

Legal Information
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