1,1,2-tribromo-1,2-difluoroethane

• ChemBase ID: 98526
• Molecular Formular: C2HBr3F2
• Molecular Mass: 302.7381464
• Monoisotopic Mass: 299.75964247
• SMILES: BrC(C(Br)(Br)F)F
• Canonical SMILES: FC(C(Br)(Br)F)Br
• InChI: InChI=1S/C2HBr3F2/c3-1(6)2(4,5)7/h1H
• InChIKey: WEOPEGKLXDOKLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2-tribromo-1,2-difluoroethane
• IUPAC Traditional name: 1,1,2-tribromo-1,2-difluoroethane
• Synonyms: 1,1,2-Tribromo-2H-perfluoroethane; 1,2-Difluoro-1,1,2-tribromoethane

Database IDs

• CAS Number: 353-97-9
• MDL Number: MFCD08460474
• PubChem SID: 162084942
• PubChem CID: 5463746

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.215978
• LogD (pH = 7.4): 2.215978
• Log P: 2.215978
• Molar Refractivity: 35.0012 cm^3
• Polarizability: 13.950628 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 44°C/19mm
• Density: 2.6

Safety Information

• Storage Warning: Irritant