(2R)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid

• ChemBase ID: 157058
• Molecular Formular: C17H13ClN2O4
• Molecular Mass: 344.74912
• Monoisotopic Mass: 344.05638459
• SMILES: C[C@H](C(=O)O)Oc1ccc(cc1)Oc1cnc2cc(ccc2n1)Cl
• Canonical SMILES: OC(=O)[C@H](Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C
• InChI: InChI=1S/C17H13ClN2O4/c1-10(17(21)22)23-12-3-5-13(6-4-12)24-16-9-19-15-8-11(18)2-7-14(15)20-16/h2-10H,1H3,(H,21,22)/t10-/m1/s1
• InChIKey: ABOOPXYCKNFDNJ-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid
• IUPAC Traditional name: (2R)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid
• Synonyms: (R)-2-[4-(6-Chloro-2-quinoxalinyloxy)phenoxy]propionic acid; Quizalofop-p; (R)-2-[4-(6-氯-2-喹喔啉氧基)苯氧基]丙酸; 精喹禾灵

Database IDs

• CAS Number: 94051-08-8
• MDL Number: MFCD00872025
• PubChem SID: 162251195
• PubChem CID: 5484172

CALCULATED PROPERTIES

• Acid pKa: 2.7933156
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.239052
• LogD (pH = 7.4): 0.39227274
• Log P: 3.886944
• Molar Refractivity: 85.8512 cm^3
• Polarizability: 34.9804 Å^3
• Polar Surface Area: 81.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C17H13ClN2O4

DETAILS

Sigma Aldrich - 33822

Legal Information
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