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

• ChemBase ID: 5503
• Molecular Formular: C15H11ClF3NO4
• Molecular Mass: 361.7003496
• Monoisotopic Mass: 361.03287018
• SMILES: OC(=O)[C@@H](C)Oc1ccc(cc1)Oc1ncc(C(F)(F)F)cc1Cl
• Canonical SMILES: OC(=O)[C@H](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)/t8-/m1/s1
• InChIKey: GOCUAJYOYBLQRH-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid
• IUPAC Traditional name: (2R)-2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid
• Synonyms: (2S)-2-(4-{[3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-YL]OXY}PHENOXY)PROPANOIC ACID; (R)-2-[4-(3-Chloro-5-(trifluoromethyl)-2-pyridyloxy)phenoxy]propionic acid; Haloxyfop-P

Database IDs

• CAS Number: 95977-29-0
• MDL Number: MFCD20036282
• Beilstein Number: 8571970
• PubChem SID: 160968931; 99444341
• PubChem CID: 448979

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7766216
• 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

ALOGPS 2.1

• Log P: 3.83
• LOG S: -4.54
• Solubility (Water): 1.04e-02 g/l

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-52/53
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H412
• GHS Precautionary statements: P273

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C15H11ClF3NO4

DETAILS

DrugBank - DB07870

Drug information: experimental

Sigma Aldrich - 35378

Legal Information
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