1,2-dibromo-1,1,2,2-tetrachloroethane

• ChemBase ID: 140082
• Molecular Formular: C2Br2Cl4
• Molecular Mass: 325.6414
• Monoisotopic Mass: 321.71208472
• SMILES: C(C(Cl)(Cl)Br)(Cl)(Cl)Br
• Canonical SMILES: ClC(C(Br)(Cl)Cl)(Br)Cl
• InChI: InChI=1S/C2Br2Cl4/c3-1(5,6)2(4,7)8
• InChIKey: WJUKOGPNGRUXMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dibromo-1,1,2,2-tetrachloroethane
• IUPAC Traditional name: 1,2-dibromo-1,1,2,2-tetrachloroethane
• Synonyms: 1,2-Dibromotetrachloroethane; 1,2-Dibromo-1,1,2,2-tetrachloroethane; 1,2-二溴四氯乙烷

Database IDs

• CAS Number: 630-25-1
• EC Number: 211-136-7
• MDL Number: MFCD00000780
• Beilstein Number: 1699471
• PubChem SID: 24861203; 162234326; 24848105
• PubChem CID: 69426

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6225827
• LogD (pH = 7.4): 3.6225827
• Log P: 3.6225827
• Molar Refractivity: 47.495 cm^3
• Polarizability: 18.472002 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215-220 °C (dec.)(lit.); ca 220°C dec.
• Density: 2.71; 2.713 g/mL at 25 °C(lit.)

Safety Information

• RTECS: KH9366000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (GC); 97%; 98%
• Grade: purum
• Linear Formula: BrCCl2CCl2Br

DETAILS

Sigma Aldrich - 133396

Packaging
25, 100 g in poly bottle

REFERENCES

• Source of bromine, for example in reactions of aryllithiums to give the regiospecifically bromo substituted derivatives: Tetrahedron Lett., 36, 881 (1995).
• Reagent for the free-radical initiated allylic bromination of alkenes: Chem. Ind. (London), 1954 (1963).