(1R,2R,3S,6S,7R,8R,9R,11S)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-ene

• ChemBase ID: 156397
• Molecular Formular: C12H8Cl6O
• Molecular Mass: 380.90932
• Monoisotopic Mass: 377.87063096
• SMILES: C1[C@@H]2[C@@H]3[C@@H]([C@@H]1[C@H]1[C@@H]2O1)[C@@]1(C(=C([C@@]3(C1(Cl)Cl)Cl)Cl)Cl)Cl
• Canonical SMILES: ClC1=C(Cl)[C@@]2(C([C@]1(Cl)[C@H]1[C@H]2[C@H]2C[C@H]1[C@@H]1[C@H]2O1)(Cl)Cl)Cl
• InChI: InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3-,4-,5-,6-,7+,10+,11+/m1/s1
• InChIKey: DFBKLUNHFCTMDC-SPJPLABQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,3S,6S,7R,8R,9R,11S)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.1^3,^6.0^2,^7.0^9,^1^1]tridec-4-ene
• IUPAC Traditional name: (1R,2R,3S,6S,7R,8R,9R,11S)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.1^3,^6.0^2,^7.0^9,^1^1]tridec-4-ene
• Synonyms: Endrin; Endrin solution; 异狄氏剂; 异狄氏剂 溶液

Database IDs

• CAS Number: 72-20-8
• EC Number: 200-775-7
• MDL Number: MFCD00151158
• PubChem SID: 24872351; 162250535; 24899292; 24862694; 24864960; 24872203; 24872551
• PubChem CID: 71312306

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9471772
• LogD (pH = 7.4): 3.9471772
• Log P: 3.9471772
• Molar Refractivity: 78.0071 cm^3
• Polarizability: 31.065493 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 11 °C; 51.8 °F

Safety Information

• RTECS: IO1575000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Toxic (T); Highly toxic (T+); Harmful (Xn)
• UN Number: 1230; 1262; 2811
• German water hazard class: 1; 2; 3
• Hazard Class: 3; 6.1
• Packing Group: 1; 2
• Risk Statements: 11-23/24/25-39/23/24/25; 11-23/24/25-39/23/24/25-50/53; 24-28-50/53; 38-50/53-65-67
• Safety Statements: 16-36/37-45-61; 22-36/37-45-60-61; 61-62; 7-16-36/37-45
• GHS Pictograms: GHS02; GHS06; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H311-H331-H370; H225-H301-H311-H331-H370-H410; H300-H311-H410; H304-H315-H336-H410
• GHS Precautionary statements: P210-P260-P273-P280-P301 + P310-P311; P210-P260-P280-P301 + P310-P311; P261-P273-P301 + P310-P331-P501; P264-P273-P280-P301 + P310-P312-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); 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 1230 3/PG 2; UN 1262 3/PG 2; UN 2811 6.1/PG 1
• Storage Temperature: 2-8°C

Product Information

• Concentration: 20 μg/mL in methanol; 200 μg/mL in isooctane; 5000 μg/mL in methanol
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1 mL; ampule of 10 mL; ampule of 100 mg; ampule of 250 mg
• Suitability: suitable for 5519 per NIOSH
• Empirical Formula (Hill Notation): C12H8Cl6O

DETAILS

Sigma Aldrich - 32014

Legal Information
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