tetrachloro(1-13C)ethene

• ChemBase ID: 137917
• Molecular Formular: C2Cl4
• Molecular Mass: 166.82605484
• Monoisotopic Mass: 164.87876556
• SMILES: C(=[13C](Cl)Cl)(Cl)Cl
• Canonical SMILES: Cl[13C](=C(Cl)Cl)Cl
• InChI: InChI=1S/C2Cl4/c3-1(4)2(5)6/i1+1
• InChIKey: CYTYCFOTNPOANT-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrachloro(1-^1^3C)ethene
• IUPAC Traditional name: tetrachloro(1-^1^3C)ethene
• Synonyms: Tetrachloroethylene-13C1; 四氯乙烯-13C1

Database IDs

• CAS Number: 287399-46-6
• MDL Number: MFCD01073822
• PubChem SID: 162232177; 24871974
• PubChem CID: 12233487

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.6154656
• LogD (pH = 7.4): 2.6154656
• Log P: 2.6154656
• Molar Refractivity: 50.775 cm^3
• Polarizability: 11.909631 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -22 °C(lit.)
• Boiling Point: 121 °C(lit.)
• Density: 1.623 g/mL at 25 °C
• Mass Shift: M+1

Safety Information

• UN Number: 1897
• Hazard Class: 6.1
• Packing Group: 3
• GHS Pictograms: GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H351-H411
• GHS Precautionary statements: P273-P281
• RID/ADR: UN 1897 6.1/PG 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 166.82 by atom % calculation
• Linear Formula: Cl2C=13CCl2

DETAILS

Sigma Aldrich - 486205

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.