tetrachloro(2H2)ethane

• ChemBase ID: 147093
• Molecular Formular: C2H2Cl4
• Molecular Mass: 167.84928
• Monoisotopic Mass: 165.89106078
• SMILES: C(C(Cl)Cl)(Cl)Cl
• Canonical SMILES: ClC(C(Cl)Cl)Cl
• InChI: InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H
• InChIKey: QPFMBZIOSGYJDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrachloro(^2H₂)ethane
• IUPAC Traditional name: tetrachloro(^2H₂)ethane
• Synonyms: 1,2-Dideutero-1,1,2,2-tetrachloroethane; 1,1,2,2-Tetrachloroethane-d2; 1,1,2,2-Tetrachloroethane-d; 氘代四氯乙烷; 1,1,2,2-四氯乙烷-d2

Database IDs

• CAS Number: 33685-54-0
• EC Number: 251-634-1
• MDL Number: MFCD00037672
• Beilstein Number: 1699903
• PubChem SID: 162241284; 24861984
• PubChem CID: 118531

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.8379052
• LogD (pH = 7.4): 2.8379052
• Log P: 2.8379052
• Molar Refractivity: 30.7638 cm^3
• Polarizability: 12.106033 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Melting Point: -44°C
• Boiling Point: 145-146 °C/737 mmHg(lit.); 147°C
• Density: 1.62 g/mL at 25 °C(lit.); 1.620
• Refractive Index: 1.4930; n20/D 1.493(lit.)
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 1702; UN1702
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 26/27-51/53
• Safety Statements: 38-45-61
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H310-H330-H411; H310-H330-H411-H401
• GHS Precautionary statements: P260-P273-P280-P284-P302 + P350-P310; P260-P304+P340-P320-P361-P405-P501A
• RID/ADR: UN 1702 6.1/PG 2

Product Information

• Isotopic Purity: 99.5 atom % D
• Mol. Weight: mol wt 169.87
• Linear Formula: Cl2CDCDCl2

DETAILS

Sigma Aldrich - 358703

Packaging
1, 5, 25 g in ampule