2-bromo-1,1,1,3-tetrafluoro-3-methylbutane

• ChemBase ID: 29812
• Molecular Formular: C5H7BrF4
• Molecular Mass: 223.0066928
• Monoisotopic Mass: 221.9667251
• SMILES: C(C(C(C)(C)F)Br)(F)(F)F
• Canonical SMILES: BrC(C(F)(F)F)C(F)(C)C
• InChI: InChI=1S/C5H7BrF4/c1-4(2,7)3(6)5(8,9)10/h3H,1-2H3
• InChIKey: QPOXETOPFSJYBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,1,1,3-tetrafluoro-3-methylbutane
• IUPAC Traditional name: 2-bromo-1,1,1,3-tetrafluoro-3-methylbutane
• Synonyms: 2-Bromo-1,1,1,3-tetrafluoro-3-methylbutane

Database IDs

• MDL Number: MFCD11100547
• PubChem SID: 160993119
• PubChem CID: 45790484

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.9345148
• LogD (pH = 7.4): 2.9345148
• Log P: 2.9345148
• Molar Refractivity: 33.0733 cm^3
• Polarizability: 12.605756 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%