(1R,2S,3R,4S,6S,7S)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]dec-8-ene

• ChemBase ID: 157050
• Molecular Formular: C10H6Cl8
• Molecular Mass: 409.77864
• Monoisotopic Mass: 405.79777163
• SMILES: C1[C@H]2[C@@H]([C@H]([C@H]1Cl)Cl)[C@]1(C(=C([C@@]2(C1(Cl)Cl)Cl)Cl)Cl)Cl
• Canonical SMILES: Cl[C@H]1C[C@H]2[C@@H]([C@H]1Cl)[C@@]1(C([C@@]2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl
• InChI: InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2-,3-,4-,5-,8-,9+/m0/s1
• InChIKey: BIWJNBZANLAXMG-KMMBHOGFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,3R,4S,6S,7S)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.0^2,^6]dec-8-ene
• IUPAC Traditional name: (1R,2S,3R,4S,6S,7S)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.0^2,^6]dec-8-ene
• Synonyms: α-Chlordane solution; α-氯丹 溶液

Database IDs

• CAS Number: 5103-71-9
• EC Number: 203-806-2; 203-777-6
• MDL Number: MFCD00152337
• Beilstein Number: 7079209
• PubChem SID: 162251187
• PubChem CID: 1550472

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.2699943
• LogD (pH = 7.4): 5.2699943
• Log P: 5.2699943
• Molar Refractivity: 80.3794 cm^3
• Polarizability: 31.953968 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: -.4 °F; -14.8 °F; -18 °C; -26 °C

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); Harmful (Xn)
• UN Number: 1145; 1208
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-38-48/20-51/53-62-65-67; 11-38-50/53-65-67
• Safety Statements: 9-16-25-33-60-61-62; 9-16-29-33-36/37-61-62
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304-H315-H336-H361f-H373-H411; H225-H304-H315-H336-H410
• GHS Precautionary statements: P210-P261-P273-P281-P301 + P310-P331; P210-P261-P273-P301 + P310-P331-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1145 3/PG 2; UN 1208 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Concentration: 10 ng/μL in cyclohexane; 100 μg/mL in hexane
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1 mL
• Suitability: suitable for 505 per US EPA; suitable for 508 per US EPA
• Feature: standard type calibration

DETAILS

Sigma Aldrich - 31197

Legal Information
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