(2,3,5,6-tetrafluorophenyl)methyl (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

• ChemBase ID: 129963
• Molecular Formular: C15H12Cl2F4O2
• Molecular Mass: 371.1541928
• Monoisotopic Mass: 370.01504786
• SMILES: ClC(=C[C@@H]1[C@@H](C(=O)OCc2c(F)c(F)cc(F)c2F)C1(C)C)Cl
• Canonical SMILES: O=C([C@@H]1[C@H](C1(C)C)C=C(Cl)Cl)OCc1c(F)c(F)cc(c1F)F
• InChI: InChI=1S/C15H12Cl2F4O2/c1-15(2)7(3-10(16)17)11(15)14(22)23-5-6-12(20)8(18)4-9(19)13(6)21/h3-4,7,11H,5H2,1-2H3/t7-,11+/m1/s1
• InChIKey: DDVNRFNDOPPVQJ-HQJQHLMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3,5,6-tetrafluorophenyl)methyl (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
• IUPAC Traditional name: transfluthrin
• Synonyms: Transfluthrin; Transfluthrin; 四氟苯菊酯

Database IDs

• CAS Number: 118712-89-3
• EC Number: 405-060-5
• MDL Number: MFCD11045989
• PubChem SID: 162224249; 24869815
• PubChem CID: 656612
• CHEBI ID: 32253
• Chemspider ID: 570973
• KEGG ID: C13410
• Wikipedia Title: Transfluthrin

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.7666197
• LogD (pH = 7.4): 4.7666197
• Log P: 4.7666197
• Molar Refractivity: 88.9072 cm^3
• Polarizability: 29.580435 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 5.7–10.5 g/L in water; very soluble in hexane, isopropanol, toluene, dichloromethane
• Apperance: Colorless crystals
• Melting Point: 32°C
• Boiling Point: 135 °C at 0.1 mmHg; ~ 250 °C at 760 mmHg
• Flash Point: >35 °C; >95 °F
• Density: 1.507 g/cm^3 (23 °C)

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 38-50/53
• Safety Statements: 36/37-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C15H12Cl2F4O2

DETAILS

Sigma Aldrich - 46114

Legal Information
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