trichloro(2H)ethene

• ChemBase ID: 139736
• Molecular Formular: C2HCl3
• Molecular Mass: 131.38834
• Monoisotopic Mass: 129.91438307
• SMILES: C(=C(Cl)Cl)Cl
• Canonical SMILES: ClC=C(Cl)Cl
• InChI: InChI=1S/C2HCl3/c3-1-2(4)5/h1H
• InChIKey: XSTXAVWGXDQKEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trichloro(^2H)ethene
• IUPAC Traditional name: trichloro(^2H)ethene
• Synonyms: Trichloroethylene-d; 三氯乙烯-d

Database IDs

• CAS Number: 13291-68-4
• MDL Number: MFCD00198113
• PubChem SID: 162233984; 24874815
• PubChem CID: 12250715

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: 9.904234 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -84.8 °C
• Boiling Point: 86.7 °C
• Density: 1.474 g/mL at 25 °C
• Mass Shift: M+1

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
• 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

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 132.40 by atom % calculation
• Linear Formula: ClDC=CCl2

DETAILS

Sigma Aldrich - 616524

Packaging
1 g in ampule
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.