prop-2-en-1-yl 2-{2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]benzoyloxy}-2-methylpropanoate

• ChemBase ID: 156877
• Molecular Formular: C20H18ClF3N2O6
• Molecular Mass: 474.8149296
• Monoisotopic Mass: 474.08054865
• SMILES: CC(C)(C(=O)OCC=C)OC(=O)c1cc(ccc1Cl)n1c(=O)cc(n(c1=O)C)C(F)(F)F
• Canonical SMILES: C=CCOC(=O)C(OC(=O)c1cc(ccc1Cl)n1c(=O)cc(n(c1=O)C)C(F)(F)F)(C)C
• InChI: InChI=1S/C20H18ClF3N2O6/c1-5-8-31-17(29)19(2,3)32-16(28)12-9-11(6-7-13(12)21)26-15(27)10-14(20(22,23)24)25(4)18(26)30/h5-7,9-10H,1,8H2,2-4H3
• InChIKey: JEDYYFXHPAIBGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl 2-{2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]benzoyloxy}-2-methylpropanoate
• IUPAC Traditional name: prop-2-en-1-yl 2-{2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyloxy}-2-methylpropanoate
• Synonyms: Butafenacil; 氟丙嘧草酯

Database IDs

• CAS Number: 134605-64-4
• MDL Number: MFCD05865280
• PubChem SID: 162251014
• PubChem CID: 11826859

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.014559
• LogD (pH = 7.4): 4.0145597
• Log P: 4.0145597
• Molar Refractivity: 108.1146 cm^3
• Polarizability: 40.305527 Å^3
• Polar Surface Area: 93.22 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C20H18ClF3N2O6

DETAILS

Sigma Aldrich - 33659

Legal Information
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