(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropane-1-carboxylate

• ChemBase ID: 157896
• Molecular Formular: C17H14ClF7O2
• Molecular Mass: 418.7336824
• Monoisotopic Mass: 418.05705491
• SMILES: Cc1c(c(c(c(c1F)F)COC(=O)[C@@H]1[C@@H](C1(C)C)/C=C(/C(F)(F)F)\Cl)F)F
• Canonical SMILES: O=C([C@@H]1[C@@H](C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C
• InChI: InChI=1S/C17H14ClF7O2/c1-6-11(19)13(21)7(14(22)12(6)20)5-27-15(26)10-8(16(10,2)3)4-9(18)17(23,24)25/h4,8,10H,5H2,1-3H3/t8-,10-/m0/s1
• InChIKey: ZFHGXWPMULPQSE-WPRPVWTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropane-1-carboxylate
• IUPAC Traditional name: (2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropane-1-carboxylate
• Synonyms: Tefluthrin; 七氟菊酯

Database IDs

• CAS Number: 79538-32-2
• MDL Number: MFCD00274607
• Beilstein Number: 8398039
• PubChem SID: 24861842; 162252032
• PubChem CID: 11350631

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.513538
• LogD (pH = 7.4): 5.513538
• Log P: 5.513538
• Molar Refractivity: 84.871 cm^3
• Polarizability: 30.906963 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: GZ1227850
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/24-28
• Safety Statements: 22-28-36/37/39-45
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H331-H400
• GHS Precautionary statements: P261-P264-P273-P280-P301 + P310-P302 + P350
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Grade: PESTANAL®, analytical standard
• Description: mixture of isomers
• Empirical Formula (Hill Notation): C17H14ClF7O2

DETAILS

Sigma Aldrich - 35548

Legal Information
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