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

• ChemBase ID: 157927
• Molecular Formular: C16H13ClF3NO4
• Molecular Mass: 375.7269296
• Monoisotopic Mass: 375.04852024
• SMILES: CC(C(=O)OC)Oc1ccc(cc1)Oc1c(cc(cn1)C(F)(F)F)Cl
• Canonical SMILES: COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C
• InChI: InChI=1S/C16H13ClF3NO4/c1-9(15(22)23-2)24-11-3-5-12(6-4-11)25-14-13(17)7-10(8-21-14)16(18,19)20/h3-9H,1-2H3
• InChIKey: MFSWTRQUCLNFOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate
• IUPAC Traditional name: haloxyfop methyl
• Synonyms: Haloxyfop-methyl; Methyl 2-(4-((3-chloro-5-(trifluoromethyl)pyridin-2-yl)oxy)phenoxy)propanoate; 氟吡甲禾灵

Database IDs

• CAS Number: 69806-40-2
• MDL Number: MFCD01310644
• Beilstein Number: 1509615
• PubChem SID: 24869439; 162252063
• PubChem CID: 50896

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3671813
• LogD (pH = 7.4): 4.367182
• Log P: 4.367182
• Molar Refractivity: 83.0447 cm^3
• Polarizability: 31.788052 Å^3
• Polar Surface Area: 57.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: UA2458270
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C16H13ClF3NO4

DETAILS

Sigma Aldrich - 45820

Legal Information
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