1,2,3,4,5-pentachloro-6-(trichloroethenyl)benzene

• ChemBase ID: 158790
• Molecular Formular: C8Cl8
• Molecular Mass: 379.7096
• Monoisotopic Mass: 375.75082144
• SMILES: c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)C(=C(Cl)Cl)Cl
• Canonical SMILES: ClC(=C(c1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)Cl)Cl
• InChI: InChI=1S/C8Cl8/c9-2-1(4(11)8(15)16)3(10)6(13)7(14)5(2)12
• InChIKey: RUYUCCQRWINUHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4,5-pentachloro-6-(trichloroethenyl)benzene
• IUPAC Traditional name: octachlorostyrene
• Synonyms: Octachlorostyrene solution; 八氯苯乙烯 溶液

Database IDs

• EC Number: 200-835-2
• MDL Number: MFCD00661058
• Beilstein Number: 2057011
• PubChem SID: 162252925
• PubChem CID: 34466

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.6385627
• LogD (pH = 7.4): 6.6385627
• Log P: 6.6385627
• Molar Refractivity: 84.8841 cm^3
• Polarizability: 29.37704 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 2 °C; 35.6 °F

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1648
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-20/21/22-36
• Safety Statements: 16-36/37
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H312-H319-H332
• GHS Precautionary statements: P210-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1648 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 ng/μL in acetonitrile
• Grade: PESTANAL®, analytical standard

DETAILS

Sigma Aldrich - 36847

Legal Information
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