(2R,6S)-1,7,8,9,10,10-hexachloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene

• ChemBase ID: 158122
• Molecular Formular: C9H6Cl6O
• Molecular Mass: 342.86134
• Monoisotopic Mass: 339.85498089
• SMILES: C1[C@@H]2[C@H](CO1)C1(C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl)Cl
• Canonical SMILES: ClC1=C(Cl)C2(C(C1(Cl)[C@@H]1[C@H]2COC1)(Cl)Cl)Cl
• InChI: InChI=1S/C9H6Cl6O/c10-5-6(11)8(13)4-2-16-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2/t3-,4+,7?,8?
• InChIKey: CKPWHXBGVRURFU-NYQGKTAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6S)-1,7,8,9,10,10-hexachloro-4-oxatricyclo[5.2.1.0^2,^6]dec-8-ene
• IUPAC Traditional name: (2R,6S)-1,7,8,9,10,10-hexachloro-4-oxatricyclo[5.2.1.0^2,^6]dec-8-ene
• Synonyms: Endosulfan ether; 硫丹醚

Database IDs

• CAS Number: 3369-52-6
• MDL Number: MFCD00168052
• Beilstein Number: 22311
• PubChem SID: 24897400; 24862695; 162252258
• PubChem CID: 16212347

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.371493
• LogD (pH = 7.4): 3.371493
• Log P: 3.371493
• Molar Refractivity: 68.6961 cm^3
• Polarizability: 27.046164 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: PC1224500
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Packaging: ampule of 50 mg
• Empirical Formula (Hill Notation): C9H6Cl6O

DETAILS

Sigma Aldrich - 36673

Legal Information
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