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

• ChemBase ID: 138164
• 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-DIFDVCDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,3S,6R,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: (1R,2R,3S,6R,7S,8S)-1,8,9,10,11,11-hexachlorotetracyclo[6.2.1.1^3,^6.0^2,^7]dodeca-4,9-diene
• Synonyms: Isodrine solution; 1,2,3,4,10,10-Hexachloro-1,4,4a,5,8,8a-hexahydro-endo,endo-1,4:5,8-dimethanonaphthalene; Isodrine; 异艾氏剂 溶液; 1,2,3,4,10,10-六氯-1,4,4a,5,8,8a-六氢-桥,桥-1,4:5,8-二甲撑萘; 异艾氏剂

Database IDs

• CAS Number: 465-73-6
• EC Number: 207-366-2
• MDL Number: MFCD00135588
• Beilstein Number: 2509251
• PubChem SID: 24867932; 24869491; 24865576; 24856255; 24860198; 162232422
• PubChem CID: 12310946

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

• Melting Point: 239-241 °C(lit.)
• Flash Point: 11 °C; 51.8 °F

Safety Information

• RTECS: IO1925000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Toxic (T); Highly toxic (T+)
• UN Number: 1230; 2811
• German water hazard class: 1; 2
• Hazard Class: 3; 6.1
• Packing Group: 2
• Risk Statements: 11-23/24/25-39/23/24/25-52/53; 26/27/28-50/53
• Safety Statements: 13-28-36/37-45-60-61; 16-36/37-45-61
• GHS Pictograms: GHS02; GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H311-H331-H370-H412; H300-H310-H330-H410
• GHS Precautionary statements: P210-P260-P273-P280-P301 + P310-P311; P260-P264-P273-P280-P284-P301 + P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges; 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; 5000 μg/mL in methanol
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1 mL; ampule of 250 mg
• Empirical Formula (Hill Notation): C12H8Cl6

DETAILS

Sigma Aldrich - 267988

Packaging
100 g in glass bottle

Sigma Aldrich - 45866

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

Sigma Aldrich - 33389

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