1,3,5,7,8,9,10,10-octachloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene

• ChemBase ID: 127877
• Molecular Formular: C9H4Cl8O
• Molecular Mass: 411.75146
• Monoisotopic Mass: 407.77703619
• SMILES: ClC1C2C3(Cl)C(=C(Cl)C(C3(Cl)Cl)(Cl)C2C(Cl)O1)Cl
• Canonical SMILES: ClC1OC(C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl)Cl
• InChI: InChI=1S/C9H4Cl8O/c10-3-4(11)8(15)2-1(5(12)18-6(2)13)7(3,14)9(8,16)17/h1-2,5-6H
• InChIKey: LRWHHSXTGZSMSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5,7,8,9,10,10-octachloro-4-oxatricyclo[5.2.1.0^2,^6]dec-8-ene
• IUPAC Traditional name: isobenzan
• Synonyms: Telodrin; Telodrin; 1,3,4,5,6,7,8,8-Octachloro-4,7-methylene-3a,4,7,7a-tetrahydro-isobenzofuran; Isobenzan; 碳氯灵

Database IDs

• CAS Number: 297-78-9
• EC Number: 206-045-4
• MDL Number: MFCD00168051
• PubChem SID: 24862476; 162222194
• PubChem CID: 9271
• KEGG ID: C18960
• Wikipedia Title: Isobenzan

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.240905
• LogD (pH = 7.4): 5.240905
• Log P: 5.240905
• Molar Refractivity: 77.4175 cm^3
• Polarizability: 30.971127 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Practically insoluble in water
• Apperance: Whitish to light brown crystalline powder
• Melting Point: 121.3°C
• Flash Point: Non-flammable
• Density: 1.87 g/cm^3

Safety Information

• RTECS: PC1225000
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 27/28-50; R27/28 R50
• Safety Statements: 28-36/37-45-61; S28 S36/37 S45 S61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• NFPA704:
  

  0

  4

  0
• GHS Hazard statements: H300-H310-H400
• GHS Precautionary statements: P264-P273-P280-P301 + P310-P302 + P350-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 1

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C9H4Cl8O

DETAILS

Sigma Aldrich - 36506

Legal Information
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