2-chloro-1-(2,4,5-trichlorophenyl)ethenyl dimethyl phosphate

• ChemBase ID: 158175
• Molecular Formular: C10H9Cl4O4P
• Molecular Mass: 365.961821
• Monoisotopic Mass: 363.89925612
• SMILES: COP(=O)(OC)O/C(=C/Cl)/c1cc(c(cc1Cl)Cl)Cl
• Canonical SMILES: Cl/C=C(\c1cc(Cl)c(cc1Cl)Cl)/OP(=O)(OC)OC
• InChI: InChI=1S/C10H9Cl4O4P/c1-16-19(15,17-2)18-10(5-11)6-3-8(13)9(14)4-7(6)12/h3-5H,1-2H3
• InChIKey: UBCKGWBNUIFUST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(2,4,5-trichlorophenyl)ethenyl dimethyl phosphate
• IUPAC Traditional name: 2-chloro-1-(2,4,5-trichlorophenyl)ethenyl dimethyl phosphate
• Synonyms: Stirofox; Tetrachlorvinphos; 杀虫威; 杀虫畏

Database IDs

• CAS Number: 22248-79-9
• EC Number: 244-865-4
• MDL Number: MFCD00078729
• Beilstein Number: 1890909
• PubChem SID: 24899255; 162252311; 24869236
• PubChem CID: 5842000

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.187789
• LogD (pH = 7.4): 4.187789
• Log P: 4.187789
• Molar Refractivity: 76.6901 cm^3
• Polarizability: 30.723715 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-98 °C(lit.)

Safety Information

• RTECS: TB9100000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 21/22-50/53; 22-50/53
• Safety Statements: 36-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1000 mg
• Empirical Formula (Hill Notation): C10H9Cl4O4P

DETAILS

Sigma Aldrich - 45679

Legal Information
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