2,3-dibromo-1,1,1-trifluoro-2-(trifluoromethyl)propane

• ChemBase ID: 8694
• Molecular Formular: C4H2Br2F6
• Molecular Mass: 323.8570992
• Monoisotopic Mass: 321.84274338
• SMILES: C(C(C(F)(F)F)(C(F)(F)F)Br)Br
• Canonical SMILES: BrCC(C(F)(F)F)(C(F)(F)F)Br
• InChI: InChI=1S/C4H2Br2F6/c5-1-2(6,3(7,8)9)4(10,11)12/h1H2
• InChIKey: RSOPEIVMXGUUEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dibromo-1,1,1-trifluoro-2-(trifluoromethyl)propane
• IUPAC Traditional name: 2,3-dibromo-1,1,1-trifluoro-2-(trifluoromethyl)propane
• Synonyms: 2,3-Dibromo-2-(trifluoromethyl)-1,1,1-trifluoro-propane; 2-Bromo-2-(bromomethyl)hexafluoropropane; 2,3-Dibromo-2-(trifluoromethyl)-1,1,1-trifluoropropane 97%

Database IDs

• CAS Number: 247220-90-2
• MDL Number: MFCD01862098
• PubChem SID: 160972001
• PubChem CID: 2773997

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7652235
• LogD (pH = 7.4): 3.7652235
• Log P: 3.7652235
• Molar Refractivity: 37.0826 cm^3
• Polarizability: 14.441522 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-116°C
• Boiling Point: 115-116°C
• Flash Point: none°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%