1,2,3,4,7,7-hexachloro-5,6-bis(chloromethyl)bicyclo[2.2.1]hept-2-ene

• ChemBase ID: 157817
• Molecular Formular: C9H6Cl8
• Molecular Mass: 397.76794
• Monoisotopic Mass: 393.79777163
• SMILES: C(C1C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)CCl)Cl
• Canonical SMILES: ClCC1C(CCl)C2(C(C1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl
• InChI: InChI=1S/C9H6Cl8/c10-1-3-4(2-11)8(15)6(13)5(12)7(3,14)9(8,16)17/h3-4H,1-2H2
• InChIKey: FUZORIOHZSVKAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4,7,7-hexachloro-5,6-bis(chloromethyl)bicyclo[2.2.1]hept-2-ene
• IUPAC Traditional name: chlorbicyclen
• Synonyms: Chlorbicyclene; Cyclodane; 5,6-Bis(chloromethyl)-1,2,3,4,7,7-hexachloro-2-norbornene; Alodane; 5,6-双(氯甲基)-1,2,3,4,7,7-六氯-2-降冰片烯; 冰片丹

Database IDs

• CAS Number: 2550-75-6
• MDL Number: MFCD00213450
• Beilstein Number: 2057350
• PubChem SID: 162251954; 24868769
• PubChem CID: 17357

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.9189734
• LogD (pH = 7.4): 4.9189734
• Log P: 4.9189734
• Molar Refractivity: 78.3082 cm^3
• Polarizability: 30.842133 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: RB9470000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 21-25-26
• Safety Statements: 28-36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H330
• GHS Precautionary statements: P260-P280-P284-P301 + P310-P310
• 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
• Empirical Formula (Hill Notation): C9H6Cl8

DETAILS

Sigma Aldrich - 45320

Legal Information
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