1,1,2-trichloro(1,2-13C2)ethene

• ChemBase ID: 136255
• Molecular Formular: C2HCl3
• Molecular Mass: 133.37364968
• Monoisotopic Mass: 131.92109275
• SMILES: [13CH](=[13C](Cl)Cl)Cl
• Canonical SMILES: Cl[13CH]=[13C](Cl)Cl
• InChI: InChI=1S/C2HCl3/c3-1-2(4)5/h1H/i1+1,2+1
• InChIKey: XSTXAVWGXDQKEL-ZDOIIHCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2-trichloro(1,2-^1^3C₂)ethene
• IUPAC Traditional name: 1,1,2-trichloro(1,2-^1^3C₂)ethene
• Synonyms: TCE-13C2; Trichloroethene-13C2; Trichloroethylene-13C2; 三氯乙烯-13C2; 三氯乙烯-13C2

Database IDs

• CAS Number: 93952-00-2
• MDL Number: MFCD01073823
• PubChem SID: 162230526
• PubChem CID: 71309691

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.1783347
• LogD (pH = 7.4): 2.1783347
• Log P: 2.1783347
• Molar Refractivity: 35.177 cm^3
• Polarizability: 9.912591 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 86.7 °C(lit.)
• Density: 1.485 g/mL at 25 °C
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 1710
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 45-36/38-52/53-67-68
• Safety Statements: 53-45-61
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H319-H336-H341-H350-H412
• GHS Precautionary statements: P201-P261-P273-P281-P305 + P351 + P338-P308 + P313
• RID/ADR: UN 1710 6.1/PG 3

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 133.35 by atom % calculation
• Linear Formula: ClH13C=13CCl2

DETAILS

Sigma Aldrich - 719277

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.