(1S,7R)-1,7,8,9,10,10-hexachlorotricyclo[5.2.1.02,6]deca-3,8-diene

• ChemBase ID: 157074
• Molecular Formular: C10H6Cl6
• Molecular Mass: 338.87264
• Monoisotopic Mass: 335.86006627
• SMILES: C1C=CC2C1[C@]1(C(=C([C@@]2(C1(Cl)Cl)Cl)Cl)Cl)Cl
• Canonical SMILES: ClC1=C(Cl)[C@]2(C([C@]1(Cl)C1C2CC=C1)(Cl)Cl)Cl
• InChI: InChI=1S/C10H6Cl6/c11-6-7(12)9(14)5-3-1-2-4(5)8(6,13)10(9,15)16/h1-2,4-5H,3H2/t4?,5?,8-,9+/m0/s1
• InChIKey: XCJXQCUJXDUNDN-DIVXIXLHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,7R)-1,7,8,9,10,10-hexachlorotricyclo[5.2.1.0^2,^6]deca-3,8-diene
• IUPAC Traditional name: (1S,7R)-1,7,8,9,10,10-hexachlorotricyclo[5.2.1.0^2,^6]deca-3,8-diene
• Synonyms: 1,7,8,9,10,10-Hexachlorotricyclo[4.3.12,5]deca-3,8-diene; Chlorden; 1,7,8,9,10,10-六氯三环[4.3.12,5]癸-3,8-二烯; 六氯

Database IDs

• CAS Number: 3734-48-3
• EC Number: 223-096-8
• MDL Number: MFCD00213568
• PubChem SID: 162251211; 24868856
• PubChem CID: 71312397

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.6189547
• LogD (pH = 7.4): 4.6189547
• Log P: 4.6189547
• Molar Refractivity: 72.4618 cm^3
• Polarizability: 27.809103 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 100 °C; 212 °F

Safety Information

• RTECS: PC0875000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 63-20-21-23
• Safety Statements: 22-36/37/39-45
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H311-H331-H361
• GHS Precautionary statements: P261-P280-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C10H6Cl6

DETAILS

Sigma Aldrich - 31517

Legal Information
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