tetrachloro(2H2)benzene

• ChemBase ID: 134968
• Molecular Formular: C6H2Cl4
• Molecular Mass: 215.89208
• Monoisotopic Mass: 213.89106078
• SMILES: c1c(c(cc(c1Cl)Cl)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c(cc1Cl)Cl
• InChI: InChI=1S/C6H2Cl4/c7-3-1-4(8)6(10)2-5(3)9/h1-2H
• InChIKey: JHBKHLUZVFWLAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrachloro(^2H₂)benzene
• IUPAC Traditional name: tetrachloro(^2H₂)benzene
• Synonyms: 1,2,4,5-Tetrachlorobenzene-d2; 1,2,4,5-四氯苯-d2

Database IDs

• MDL Number: MFCD00142378
• PubChem SID: 162229243; 24881252
• PubChem CID: 12307160

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3894243
• LogD (pH = 7.4): 4.3894243
• Log P: 4.3894243
• Molar Refractivity: 45.2772 cm^3
• Polarizability: 18.02058 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-142 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 217.87 by atom % calculation
• Empirical Formula (Hill Notation): C6D2Cl4

DETAILS

Sigma Aldrich - 589721

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.