4-bromo-1,1,1-trifluoro-2-(trifluoromethyl)butane

• ChemBase ID: 99815
• Molecular Formular: C5H5BrF6
• Molecular Mass: 258.9876192
• Monoisotopic Mass: 257.94788148
• SMILES: BrCCC(C(F)(F)F)C(F)(F)F
• Canonical SMILES: BrCCC(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C5H5BrF6/c6-2-1-3(4(7,8)9)5(10,11)12/h3H,1-2H2
• InChIKey: YYQXPSJUSBJZJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1,1,1-trifluoro-2-(trifluoromethyl)butane
• IUPAC Traditional name: 4-bromo-1,1,1-trifluoro-2-(trifluoromethyl)butane
• Synonyms: 4,4,4-Trifluoro-3-(trifluoromethyl)butyl bromide; 1,1-Bis(trifluoromethyl)-3-bromopropane; 4-Bromo-1,1,1-trifluoro-2-(trifluoromethyl)butane 97%

Database IDs

• CAS Number: 203303-02-0
• MDL Number: MFCD00236629
• PubChem SID: 162086062
• PubChem CID: 2777998

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1077492
• LogD (pH = 7.4): 3.1077492
• Log P: 3.1077492
• Molar Refractivity: 34.5084 cm^3
• Polarizability: 12.800763 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 108°C
• Density: 1.600

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive