1-bromo-3,3,4,4-tetrafluorohexane

• ChemBase ID: 98527
• Molecular Formular: C6H9BrF4
• Molecular Mass: 237.0332728
• Monoisotopic Mass: 235.98237517
• SMILES: BrCCC(C(CC)(F)F)(F)F
• Canonical SMILES: BrCCC(C(CC)(F)F)(F)F
• InChI: InChI=1S/C6H9BrF4/c1-2-5(8,9)6(10,11)3-4-7/h2-4H2,1H3
• InChIKey: AATMTMCNADRZED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3,3,4,4-tetrafluorohexane
• IUPAC Traditional name: 1-bromo-3,3,4,4-tetrafluorohexane
• Synonyms: 1-Bromo-3,3,4,4-tetrafluorohexane

Database IDs

• CAS Number: 151831-48-0
• PubChem SID: 162084943
• PubChem CID: 45933679

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3437276
• LogD (pH = 7.4): 3.3437276
• Log P: 3.3437276
• Molar Refractivity: 37.4666 cm^3
• Polarizability: 14.299086 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant