2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid

• ChemBase ID: 157962
• Molecular Formular: C15H11ClF3NO4
• Molecular Mass: 361.7003496
• Monoisotopic Mass: 361.03287018
• SMILES: CC(C(=O)O)Oc1ccc(cc1)Oc1c(cc(cn1)C(F)(F)F)Cl
• Canonical SMILES: OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C
• InChI: InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22)
• InChIKey: GOCUAJYOYBLQRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid
• IUPAC Traditional name: haloxyfop
• Synonyms: Haloxyfop; 2-(4-((3-Chloro-5-(trifluoromethyl)pyridin-2-yl)oxy)phenoxy)propanoic acid; 氟吡禾灵

Database IDs

• CAS Number: 69806-34-4
• MDL Number: MFCD00871401
• Beilstein Number: 1507817
• PubChem SID: 24869438; 162252098
• PubChem CID: 50895

CALCULATED PROPERTIES

• Acid pKa: 2.7766218
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5599661
• LogD (pH = 7.4): 0.72544014
• Log P: 4.2212877
• Molar Refractivity: 78.2756 cm^3
• Polarizability: 29.760595 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C15H11ClF3NO4

DETAILS

Sigma Aldrich - 45817

Legal Information
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