(1R,2R,3R,6S,7S,8S)-1,8,9,10,11,11-hexachlorotetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene

• ChemBase ID: 156084
• Molecular Formular: C12H8Cl6
• Molecular Mass: 364.90992
• Monoisotopic Mass: 361.87571634
• SMILES: C1[C@@H]2C=C[C@H]1[C@H]1[C@@H]2[C@]2(C(=C([C@@]1(C2(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]1C=C2)(Cl)Cl)Cl
• InChI: InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2/t4-,5+,6+,7-,10+,11-
• InChIKey: QBYJBZPUGVGKQQ-SJJAEHHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,3R,6S,7S,8S)-1,8,9,10,11,11-hexachlorotetracyclo[6.2.1.1^3,^6.0^2,^7]dodeca-4,9-diene
• IUPAC Traditional name: aldrin
• Synonyms: Aldrin; Aldrin solution; 艾氏剂; 艾氏剂 溶液

Database IDs

• CAS Number: 309-00-2
• EC Number: 206-215-8; 208-759-1
• MDL Number: MFCD00135587
• Beilstein Number: 2336652
• PubChem SID: 24862681; 24872199; 24872498; 24899275; 24872499; 162250222; 24862685
• PubChem CID: 12310947

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.7292666
• LogD (pH = 7.4): 4.7292666
• Log P: 4.7292666
• Molar Refractivity: 79.7568 cm^3
• Polarizability: 30.72831 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 10.4 °F; 11 °C; -12 °C; 2 °C; 35.6 °F; 51.8 °F

Safety Information

• RTECS: IO2100000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Toxic (T); Harmful (Xn)
• UN Number: 1230; 1262; 1648; 2811
• German water hazard class: 1; 2; 3
• Hazard Class: 3; 6.1
• Packing Group: 1; 2
• Risk Statements: 11-20/21/22-36-52/53; 11-23/24/25-39/23/24/25; 11-38-50/53-65-67; 24/25-40-48/24/25-50/53
• Safety Statements: 16-26-36/37-61; 16-61-62; 22-36/37-45-60-61; 7-16-36/37-45; 9-16-29-33-60-61-62
• GHS Pictograms: GHS02; GHS06; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H311-H331-H370; H225-H302-H312-H319-H332-H412; H225-H304-H315-H336-H410; H301-H311-H351-H372-H410; H304-H315-H336-H410
• GHS Precautionary statements: P210-P260-P280-P301 + P310-P311; P210-P261-P273-P301 + P310-P331-P501; P210-P273-P280-P305 + P351 + P338; P261-P273-P301 + P310-P331-P501; P273-P280-P301 + P310-P314-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges; Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1230 3/PG 2; UN 1262 3/PG 2; UN 1648 3/PG 2; UN 2811 6.1/PG 1
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: rat ... Ar(24208)

Product Information

• Concentration: 100 ng/μL in acetonitrile; 2 μg/mL in isooctane; 20 μg/mL in methanol; 200 μg/mL in isooctane
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1 mL; ampule of 10 mL; ampule of 250 mg
• Empirical Formula (Hill Notation): C12H8Cl6

DETAILS

Sigma Aldrich - 36664

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

Sigma Aldrich - 36666

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