dodecachloropentacyclo[5.3.0.02,6.03,9.04,8]decane

• ChemBase ID: 128412
• Molecular Formular: C10Cl12
• Molecular Mass: 545.543
• Monoisotopic Mass: 539.62623216
• SMILES: ClC12C3(C(Cl)(Cl)C4(C5(C3(Cl)C1(Cl)C(Cl)(Cl)C5(Cl)C24Cl)Cl)Cl)Cl
• Canonical SMILES: ClC12C(Cl)(Cl)C3(C4(C1(Cl)C1(C2(Cl)C3(C4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl
• InChI: InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18
• InChIKey: GVYLCNUFSHDAAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dodecachloropentacyclo[5.3.0.0^2,^6.0^3,^9.0^4,^8]decane
• IUPAC Traditional name: mirex
• Synonyms: Mirex solution; Mirex; Perchloropentacyclodecane; Mirex; 1,1a,2,2,3,3a,4,5,5,5a,5b,6-Dodecachlorooctahydro-1,3,4-metheno-1H-cyclobuta[cd]pentalene; Dechlorane; Dodecachlor; NSC 124102; NSC 26107; NSC 37656; Paramex; Dodecachlorooctahydro-1,3,4-metheno-2H-cyclobuta[cd]pentalene; Perchloropentacyclo[5.3.0.02,6.03,9.04,8]decane; Mirex (Dechlorane 4070); 灭蚁灵 溶液; 十二氯五环癸烷; 灭蚁灵

Database IDs

• CAS Number: 2385-85-5
• EC Number: 219-196-6; 200-835-2
• MDL Number: MFCD00167995
• Beilstein Number: 5605269
• PubChem SID: 24862248; 24869341; 24899280; 24872577; 162222719
• PubChem CID: 16945
• KEGG ID: C14184
• Wikipedia Title: Mirex

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.6330996
• LogD (pH = 7.4): 7.6330996
• Log P: 7.6330996
• Molar Refractivity: 92.3588 cm^3
• Polarizability: 38.706295 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 485°C
• Flash Point: 2 °C; 35.6 °F

Safety Information

• RTECS: PC8225000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Harmful (Xn)
• UN Number: 1648; 2811
• German water hazard class: 2; 3
• Hazard Class: 3; 6.1
• Packing Group: 2; 3
• Risk Statements: 11-20/21/22-36; 63-21/22-40-50/53-62-64
• Safety Statements: 13-36/37-46-60-61; 16-36/37
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H225-H302-H312-H319-H332; H302-H312-H351-H361fd-H362-H410
• GHS Precautionary statements: P210-P280-P305 + P351 + P338; P263-P273-P280-P501; P263-P273-P281-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), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1648 3/PG 2; UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 ng/μL in acetonitrile
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg; ampule of 500 mg
• Suitability: suitable for Group 22 per MISA (Canada)
• Feature: standard type calibration
• Empirical Formula (Hill Notation): C10Cl12

DETAILS

Sigma Aldrich - 45887

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

Sigma Aldrich - 36170

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

Toronto Research Chemicals - M364970

An insecticide for fire ants. Formerly used as a fire retardant for plastics, rubber, paint, paper, electric goods. Reasonably anticipated to be a human carcinogen.

REFERENCES

• Kaiser, K. et al.: Environ. Sci. Technol., 12, 520 (19780; Schlatterer, K. et al.: Antican. Res., 19, 385 (1999)
• Ares, J., Agric. Ecosys. Env., 103, 48 (1999)