(1S,3R,4R,5R,7S,9S,10R,11S,12S)-1,2,2,3,10,11-hexachloropentacyclo[5.4.1.03,10.04,12.05,9]dodecan-8-one

• ChemBase ID: 158500
• Molecular Formular: C12H8Cl6O
• Molecular Mass: 380.90932
• Monoisotopic Mass: 377.87063096
• SMILES: C1[C@@H]2[C@@H]3[C@@H]4[C@H]1C(=O)[C@H]2[C@@]1([C@]3(C([C@]4([C@H]1Cl)Cl)(Cl)Cl)Cl)Cl
• Canonical SMILES: O=C1[C@H]2C[C@H]3[C@@H]1[C@@]1(Cl)[C@@H]([C@]4([C@@H]2[C@@H]3[C@@]1(C4(Cl)Cl)Cl)Cl)Cl
• InChI: InChI=1S/C12H8Cl6O/c13-8-9(14)6-2-1-3(7(6)19)4-5(2)11(9,16)12(17,18)10(4,8)15/h2-6,8H,1H2/t2-,3+,4+,5-,6+,8+,9-,10+,11-/m1/s1
• InChIKey: IZHZFAQWVKBTSL-YTMKBKNTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R,4R,5R,7S,9S,10R,11S,12S)-1,2,2,3,10,11-hexachloropentacyclo[5.4.1.0^3,^1^0.0^4,^1^2.0^5,^9]dodecan-8-one
• IUPAC Traditional name: (1S,3R,4R,5R,7S,9S,10R,11S,12S)-1,2,2,3,10,11-hexachloropentacyclo[5.4.1.0^3,^1^0.0^4,^1^2.0^5,^9]dodecan-8-one
• Synonyms: 3b,4,5,6,6,6a-Hexachlorodecahydro-2,5,7-metheno-3H-cyclopenta[a]pentalen-3-one; Endrin-ketone solution; 3b,4,5,6,6,6a-六氯十氢-2,5,7-亚甲基-3H-环戊烯[a]戊搭烯-3-酮; 异狄氏剂酮 溶液

Database IDs

• CAS Number: 53494-70-5
• EC Number: 200-835-2
• MDL Number: MFCD16660998
• PubChem SID: 24870115; 162252636
• PubChem CID: 71312648

CALCULATED PROPERTIES

• Acid pKa: 16.214848
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3202705
• LogD (pH = 7.4): 4.3202705
• Log P: 4.3202705
• Molar Refractivity: 75.561 cm^3
• Polarizability: 30.704319 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 2 °C; 35.6 °F

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 11-20/21/22-36
• Safety Statements: 16-36/37
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H318
• GHS Precautionary statements: 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 1648 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 ng/μL in acetonitrile
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C12H8Cl6O

DETAILS

Sigma Aldrich - 46390

Legal Information
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