hexachloro(1-13C)ethane

• ChemBase ID: 134665
• Molecular Formular: C2Cl6
• Molecular Mass: 237.73205484
• Monoisotopic Mass: 234.81647092
• SMILES: C([13C](Cl)(Cl)Cl)(Cl)(Cl)Cl
• Canonical SMILES: Cl[13C](C(Cl)(Cl)Cl)(Cl)Cl
• InChI: InChI=1S/C2Cl6/c3-1(4,5)2(6,7)8/i1+1
• InChIKey: VHHHONWQHHHLTI-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexachloro(1-^1^3C)ethane
• IUPAC Traditional name: hexachloro(1-^1^3C)ethane
• Synonyms: Hexachloroethane-13C; 六氯乙烷-13C

Database IDs

• CAS Number: 93952-15-9
• MDL Number: MFCD00144440
• PubChem SID: 24881189; 162228941
• PubChem CID: 12233486

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.321837
• LogD (pH = 7.4): 3.321837
• Log P: 3.321837
• Molar Refractivity: 41.878 cm^3
• Polarizability: 16.093351 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190-195 °C (subl.)(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 40
• Safety Statements: 36/37
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H351
• GHS Precautionary statements: P281
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 237.72 by atom % calculation
• Linear Formula: Cl3C13CCl3