oxolan-2-ylmethyl (2R)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate

• ChemBase ID: 156886
• Molecular Formular: C22H21ClN2O5
• Molecular Mass: 428.86554
• Monoisotopic Mass: 428.11389946
• SMILES: C[C@H](C(=O)OCC1CCCO1)Oc1ccc(cc1)Oc1cnc2cc(ccc2n1)Cl
• Canonical SMILES: Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)O[C@@H](C(=O)OCC1CCCO1)C
• InChI: InChI=1S/C22H21ClN2O5/c1-14(22(26)28-13-18-3-2-10-27-18)29-16-5-7-17(8-6-16)30-21-12-24-20-11-15(23)4-9-19(20)25-21/h4-9,11-12,14,18H,2-3,10,13H2,1H3/t14-,18?/m1/s1
• InChIKey: BBKDWPHJZANJGB-IKJXHCRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxolan-2-ylmethyl (2R)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate
• IUPAC Traditional name: oxolan-2-ylmethyl (2R)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate
• Synonyms: Quizalofop-p-tefuryl solution; 糖草酯 溶液

Database IDs

• CAS Number: 200509-41-7
• EC Number: 200-835-2
• PubChem SID: 24860642; 162251023
• PubChem CID: 14601092

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.4514256
• LogD (pH = 7.4): 4.451427
• Log P: 4.451427
• Molar Refractivity: 108.875 cm^3
• Polarizability: 44.40411 Å^3
• Polar Surface Area: 79.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 2 °C; 35.6 °F

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1648
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-20/21/22-36
• Safety Statements: 16-36/37
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H312-H319-H332
• GHS Precautionary statements: P210-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1648 3/PG 2

Product Information

• Concentration: 100 ng/μL in acetonitrile
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C22H21ClN2O5

DETAILS

Sigma Aldrich - 33942

Legal Information
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