1,2-dibromo-1,1-dichloro-2,2-difluoroethane

• ChemBase ID: 8687
• Molecular Formular: C2Br2Cl2F2
• Molecular Mass: 292.7322064
• Monoisotopic Mass: 289.7711858
• SMILES: C(C(F)(Br)F)(Cl)(Br)Cl
• Canonical SMILES: ClC(C(Br)(F)F)(Br)Cl
• InChI: InChI=1S/C2Br2Cl2F2/c3-1(5,6)2(4,7)8
• InChIKey: JZIAAMATGHHTAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dibromo-1,1-dichloro-2,2-difluoroethane
• IUPAC Traditional name: 1,2-dibromo-1,1-dichloro-2,2-difluoroethane
• Synonyms: 1,2-Dibromo-1,1-dichlorodifluoroethane

Database IDs

• CAS Number: 558-57-6
• MDL Number: MFCD00039319
• PubChem SID: 160971994
• PubChem CID: 2773960

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2092094
• LogD (pH = 7.4): 3.2092094
• Log P: 3.2092094
• Molar Refractivity: 37.8254 cm^3
• Polarizability: 14.654365 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >40°C; 46°C
• Boiling Point: 117°C; 138-140°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%