(2R,3S,5S,6R,7S)-1,6,8,9,10,11,11-heptachloro-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-ene

• ChemBase ID: 158378
• Molecular Formular: C10H5Cl7O
• Molecular Mass: 389.3171
• Monoisotopic Mass: 385.81600854
• SMILES: [C@@H]12[C@@H]([C@H]([C@@H]3[C@H]1O3)Cl)C1(C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl)Cl
• Canonical SMILES: Cl[C@H]1[C@H]2O[C@H]2[C@H]2[C@@H]1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl
• InChI: InChI=1S/C10H5Cl7O/c11-3-1-2(4-5(3)18-4)9(15)7(13)6(12)8(1,14)10(9,16)17/h1-5H/t1-,2+,3+,4-,5+,8?,9?/m0/s1
• InChIKey: ZXFXBSWRVIQKOD-TTWWGNBVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,5S,6R,7S)-1,6,8,9,10,11,11-heptachloro-4-oxatetracyclo[6.2.1.0^2,^7.0^3,^5]undec-9-ene
• IUPAC Traditional name: (2R,3S,5S,6R,7S)-1,6,8,9,10,11,11-heptachloro-4-oxatetracyclo[6.2.1.0^2,^7.0^3,^5]undec-9-ene
• Synonyms: HCE; exo-1,4,5,6,7,8,8-Heptachloro-2,3-epoxy-4,7-methano-3a,4,7,7a-tetrahydroindane; Heptachlor exo-epoxide; Heptachlor exo-epoxide solution; Heptachlor exo-epoxide solution; Heptachlor expoxide isomer B solution; Heptachlor exo-epoxide; Heptachlor epoxide; 外环氧七氯; 外环氧七氯 溶液; 外环氧七氯 溶液; 环氧七氯异构体 B 溶液; 外环氧七氯; 环氧七氯

Database IDs

• CAS Number: 1024-57-3
• EC Number: 200-659-6; 213-831-0
• MDL Number: MFCD01311793
• PubChem SID: 162252514; 24872207; 24864975; 24869488; 24861103; 24872559
• PubChem CID: 16212247

CALCULATED PROPERTIES

• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0437593
• LogD (pH = 7.4): 4.0437593
• Log P: 4.0437593
• Molar Refractivity: 75.081 cm^3
• Polarizability: 30.107712 Å^3

PROPERTIES

Physical Property

• Flash Point: 11 °C; 51.8 °F

Safety Information

• RTECS: PB9450000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Toxic (T)
• UN Number: 1230; 2811
• German water hazard class: 1; 3
• Hazard Class: 3; 6.1
• Packing Group: 2
• Risk Statements: 11-23/24/25-33-39/23/24/25-40; 11-23/24/25-39/23/24/25; 25-33-40-50/53
• Safety Statements: 36/37-45-60-61; 7-16-36/37-45
• GHS Pictograms: GHS02; GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H311-H331-H370; H301-H351-H373-H410
• GHS Precautionary statements: P210-P260-P280-P301 + P310-P311; P273-P281-P301 + P310-P501
• Personal Protective Equipment: 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; Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1230 3/PG 2; UN 2811 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 ng/μL in methanol; 1000 μg/mL in methanol; 20 μg/mL in methanol
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1 mL; ampule of 100 mg
• Empirical Formula (Hill Notation): C10H5Cl7O

DETAILS

Sigma Aldrich - 45861

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

Sigma Aldrich - 34309

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