(1R,2R,3S,4R,5r,6S)-1,2,3,4,5,6-hexachloro(1,2,3,4,5,6-13C6)cyclohexane

• ChemBase ID: 136192
• Molecular Formular: C6H6Cl6
• Molecular Mass: 296.78576903
• Monoisotopic Mass: 293.8801953
• SMILES: [13C@@H]1([13C@@H]([13C@@H]([13C@H]([13C@@H]([13C@@H]1Cl)Cl)Cl)Cl)Cl)Cl
• Canonical SMILES: Cl[13C@@H]1[13C@H](Cl)[13C@@H](Cl)[13C@@H]([13C@@H]([13C@H]1Cl)Cl)Cl
• InChI: InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5+,6+/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: JLYXXMFPNIAWKQ-BDHSFOLOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,3S,4R,5r,6S)-1,2,3,4,5,6-hexachloro(1,2,3,4,5,6-^1^3C₆)cyclohexane
• IUPAC Traditional name: (1R,2R,3S,4R,5r,6S)-1,2,3,4,5,6-hexachloro(1,2,3,4,5,6-^1^3C₆)cyclohexane
• Synonyms: Lindane-13C6 (γ-BHC); 林丹-13C6 (γ-BHC)

Database IDs

• MDL Number: MFCD01632404
• PubChem SID: 162230463
• PubChem CID: 71309660

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3455415
• LogD (pH = 7.4): 4.3455415
• Log P: 4.3455415
• Molar Refractivity: 54.081 cm^3
• Polarizability: 22.464584 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-115 °C(lit.)
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• Risk Statements: 20/21-25-48/22-50/53-64
• Safety Statements: 36/37-45-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312-H332-H362-H400
• GHS Precautionary statements: P263-P273-P280-P301 + P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 296.73 by atom % calculation
• Linear Formula: 13C6H6Cl6

DETAILS

Sigma Aldrich - 606715

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.