(1R,9S)-1,9,10,11,12,12-hexachloro-4,6-dioxa-5λ4-thiatricyclo[7.2.1.02,8]dodec-10-en-5-one

• ChemBase ID: 156327
• Molecular Formular: C9H6Cl6O3S
• Molecular Mass: 406.92514
• Monoisotopic Mass: 403.81688113
• SMILES: C1C2C(COS(=O)O1)[C@@]1(C(=C([C@]2(C1(Cl)Cl)Cl)Cl)Cl)Cl
• Canonical SMILES: O=S1OCC2C(CO1)[C@@]1(C([C@@]2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl
• InChI: InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2/t3?,4?,7-,8+,19?
• InChIKey: RDYMFSUJUZBWLH-QTSFFCDASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9S)-1,9,10,11,12,12-hexachloro-4,6-dioxa-5λ^4-thiatricyclo[7.2.1.0^2,^8]dodec-10-en-5-one
• IUPAC Traditional name: (1R,9S)-1,9,10,11,12,12-hexachloro-4,6-dioxa-5λ^4-thiatricyclo[7.2.1.0^2,^8]dodec-10-en-5-one
• Synonyms: Endosulfan solution; Endosulfan; 硫丹 溶液; 硫丹

Database IDs

• CAS Number: 115-29-7
• EC Number: 203-777-6; 204-079-4
• MDL Number: MFCD00137651
• Beilstein Number: 2062338
• PubChem SID: 24899296; 24869472; 24862761; 162250465
• PubChem CID: 11304328

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.599126
• LogD (pH = 7.4): 2.599126
• Log P: 2.599126
• Molar Refractivity: 76.9761 cm^3
• Polarizability: 31.540304 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: -14.8 °F; -26 °C

Safety Information

• RTECS: RB9275000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Toxic (T); Highly toxic (T+); Harmful (Xn)
• UN Number: 1208; 2811
• German water hazard class: 2; 3
• Hazard Class: 3; 6.1
• Packing Group: 2
• Risk Statements: 11-38-48/20-51/53-62-65-67; 21-26/28-50/53; 24/25-36-50/53
• Safety Statements: 28-36/37-45-60-61; 28-36/37-45-60-61-63; 9-16-29-33-36/37-61-62
• GHS Pictograms: GHS02; GHS06; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304-H315-H336-H361f-H373-H411; H300 +H310 + H330-H410
• GHS Precautionary statements: P210-P261-P273-P281-P301 + P310-P331; P260-P264-P273-P280-P284-P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Faceshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 1208 3/PG 2; UN 2811 6.1/PG 2
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: mouse ... Esr1(13982)rat ... Ar(24208)

Product Information

• Concentration: 100 ng/μL in hexane
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 500 mg
• Description: (α + β ~ 2 + 1)
• Empirical Formula (Hill Notation): C9H6Cl6O3S

DETAILS

Sigma Aldrich - 45852

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

Sigma Aldrich - 32015

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

Sigma Aldrich - 36750

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