(1R,2S,3S,6R,7R,8S,9S,11R)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-ene

• ChemBase ID: 148919
• 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-PICURKEMSA-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[6.3.1.1^3,^6.0^2,^7.0^9,^1^1]tridec-4-ene
• IUPAC Traditional name: dieldrin
• Synonyms: 1,2,3,4,10,10-Hexachloro-1,4,4a,5,6,7,8,8a-octahydro-6,7-epoxy-1,4:5,8-dimethanonaphthalene; Dieldrin; Dieldrin solution; 1,2,3,4,10,10-六氯-1,4,4a,5,6,7,8,8a-八氢-6,7-环氧-1,4:5,8-二甲桥萘; 狄氏剂; 狄氏剂 溶液

Database IDs

• CAS Number: 60-57-1
• EC Number: 200-484-5
• MDL Number: MFCD00135591
• Beilstein Number: 91396
• PubChem SID: 24857518; 24872544; 24872346; 24864962; 24872201; 24862676; 162243090; 24899291; 24860268
• 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: 143-144 °C(lit.)
• Flash Point: 11 °C; 2 °C; 35.6 °F; 51.8 °F
• Vapor Density: 13.2 (vs air)

Safety Information

• RTECS: IO1750000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Toxic (T); Highly toxic (T+); Harmful (Xn)
• UN Number: 1230; 1262; 1648; 2811
• German water hazard class: 1; 2; 3
• Hazard Class: 3; 6.1
• Packing Group: 1; 2
• Risk Statements: 11-20/21/22-36-52/53; 11-23/24/25-39/23/24/25; 11-23/24/25-39/23/24/25-51/53; 25-27-40-48/25-50/53; 38-50/53-65-67
• Safety Statements: 16-26-36/37-61; 16-36/37-45-61; 22-36/37-45-60-61; 61-62; 7-16-36/37-45
• GHS Pictograms: GHS02; GHS06; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H311-H331-H370; H225-H301-H311-H331-H370-H411; H225-H302 + H312 + H332-H319-H412; H301-H310-H351-H372-H410; H304-H315-H336-H410
• GHS Precautionary statements: P210-P260-P273-P280-P301 + P310-P311; P210-P260-P280-P301 + P310-P311; P210-P273-P280-P305 + P351 + P338; P261-P273-P301 + P310-P331-P501; P273-P280-P301 + P310-P302 + P350-P310-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges; 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 1230 3/PG 2; UN 1262 3/PG 2; UN 1648 3/PG 2; UN 2811 6.1/PG 1
• Storage Temperature: 2-8°C

Product Information

• Purity: ~90%
• Concentration: 100 ng/μL in acetonitrile; 1000 μg/mL in methanol; 20 μg/mL in methanol; 200 μg/mL in isooctane
• Grade: analytical standard; PESTANAL®, analytical standard; technical grade
• Packaging: ampule of 1 mL; ampule of 10 mL; ampule of 250 mg; ampule of 50 mg
• Empirical Formula (Hill Notation): C12H8Cl6O

DETAILS

Sigma Aldrich - 291218

Packaging
25, 100 g in glass bottle

Sigma Aldrich - 36660

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 33491

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH