(1R,2R,3S,4R,5R,6S,7S)-1,3,4,5,7,8,9,10,10-nonachlorotricyclo[5.2.1.02,6]dec-8-ene

• ChemBase ID: 157894
• Molecular Formular: C10H5Cl9
• Molecular Mass: 444.2237
• Monoisotopic Mass: 439.75879928
• SMILES: [C@H]12[C@@H]([C@H]([C@@H]([C@H]1Cl)Cl)Cl)[C@@]1(C(=C([C@]2(C1(Cl)Cl)Cl)Cl)Cl)Cl
• Canonical SMILES: Cl[C@@H]1[C@@H](Cl)[C@@H]2[C@@H]([C@H]1Cl)[C@]1(C([C@]2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl
• InChI: InChI=1S/C10H5Cl9/c11-3-1-2(4(12)5(3)13)9(17)7(15)6(14)8(1,16)10(9,18)19/h1-5H/t1-,2+,3+,4-,5-,8-,9+
• InChIKey: OCHOKXCPKDPNQU-FHPNKJTRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,3S,4R,5R,6S,7S)-1,3,4,5,7,8,9,10,10-nonachlorotricyclo[5.2.1.0^2,^6]dec-8-ene
• IUPAC Traditional name: (1R,2R,3S,4R,5R,6S,7S)-1,3,4,5,7,8,9,10,10-nonachlorotricyclo[5.2.1.0^2,^6]dec-8-ene
• Synonyms: trans-Nonachlor solution; 反式-九氯 溶液

Database IDs

• CAS Number: 39765-80-5
• EC Number: 203-777-6; 200-835-2
• MDL Number: MFCD00152673
• Beilstein Number: 8158568
• PubChem SID: 162252030
• PubChem CID: 12313426

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.5912395
• LogD (pH = 7.4): 5.5912395
• Log P: 5.5912395
• Molar Refractivity: 84.6931 cm^3
• Polarizability: 33.908203 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: -14.8 °F; 2 °C; -26 °C; 35.6 °F

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); Harmful (Xn)
• UN Number: 1208; 1648
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-20/21/22-36; 11-38-48/20-51/53-62-65-67
• Safety Statements: 16-36/37; 9-16-29-33-36/37-61-62
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H312-H319-H332; H225-H304-H315-H336-H361f-H373-H411
• GHS Precautionary statements: P210-P261-P273-P281-P301 + P310-P331; P210-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1208 3/PG 2; UN 1648 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 ng/μL in acetonitrile; 100 μg/mL in hexane
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1 mL

DETAILS

Sigma Aldrich - 36846

Legal Information
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