(1R,2S,3S,6R,7R,8S,9S,11R)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.1?,?.0?,?.0?,??]tridec-4-ene

• ChemBase ID: 104909
• Molecular Formular: C12H8Cl6O
• Molecular Mass: 380.90932
• Monoisotopic Mass: 377.87063096
• SMILES: C1[C@H]2[C@@H]3[C@H]([C@@H]1[C@@H]1[C@H]2O1)[C@@]1(C(=C([C@]3(C1(Cl)Cl)Cl)Cl)Cl)Cl
• Canonical SMILES: ClC1=C(Cl)[C@@]2(C([C@@]1(Cl)[C@H]1[C@@H]2[C@H]2C[C@@H]1[C@H]1[C@@H]2O1)(Cl)Cl)Cl
• InChI: InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2?,3?,4-,5+,6+,7-,10-,11+
• InChIKey: DFBKLUNHFCTMDC-MRGSUURGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,3S,6R,7R,8S,9S,11R)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.1?,?.0?,?.0?,??]tridec-4-ene
• IUPAC Traditional name: dieldrin
• Synonyms: Alvit, Dieldrex; DIELDRIN

Database IDs

• CAS Number: 60-57-1
• EC Number: 200-484-5
• PubChem SID: 162092197
• PubChem CID: 969491

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9471772
• LogD (pH = 7.4): 3.9471772
• Log P: 3.9471772
• Molar Refractivity: 78.0071 cm^3
• Polarizability: 31.065493 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 °C
• Boiling Point: Decomposes upon boiling.
• Density: 1.75 (water = 1)
• Vapor Pressure: Less than 8 x 10-7 mm Hg at 20 °C, 7.78 x 10-7 mm Hg at 25 °C
• Vapor Density: 13.2 (air = 1)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: IO1750000
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 2761
• Hazard Class: 6.1
• Packing Group: II
• Australian Hazchem: 2X
• Risk Statements: R:40-48/25-50/53
• Safety Statements: S:22-45-60-61-36/37
• EU Classification: T7
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 151

Product Information

• Purity: 90% min.

DETAILS

MP Biomedicals - 02157672

Purity: 90% min.