(2R)-2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid

• ChemBase ID: 157694
• Molecular Formular: C15H12F3NO4
• Molecular Mass: 327.2552896
• Monoisotopic Mass: 327.07184253
• SMILES: C[C@H](C(=O)O)Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F
• Canonical SMILES: OC(=O)[C@H](Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C
• InChI: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)/t9-/m1/s1
• InChIKey: YUVKUEAFAVKILW-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid
• IUPAC Traditional name: (2R)-2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid
• Synonyms: (R)-2-[4-(5-Trifluoromethyl-2-pyridyloxy)phenoxy]propionic acid; Fluazifop-P

Database IDs

• CAS Number: 83066-88-0
• MDL Number: MFCD20036281
• Beilstein Number: 8852807
• PubChem SID: 162251831
• PubChem CID: 91733

CALCULATED PROPERTIES

• Acid pKa: 2.8835533
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0436382
• LogD (pH = 7.4): 0.12971207
• Log P: 3.6172428
• Molar Refractivity: 73.4708 cm^3
• Polarizability: 27.74183 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C15H12F3NO4

DETAILS

Sigma Aldrich - 35372

Legal Information
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