5-bromo-1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)benzene

• ChemBase ID: 94789
• Molecular Formular: C9H3BrF8O
• Molecular Mass: 359.0107456
• Monoisotopic Mass: 357.92395248
• SMILES: O(c1c(cc(cc1F)Br)F)C(F)(F)C(C(F)(F)F)F
• Canonical SMILES: Brc1cc(F)c(c(c1)F)OC(C(C(F)(F)F)F)(F)F
• InChI: InChI=1S/C9H3BrF8O/c10-3-1-4(11)6(5(12)2-3)19-9(17,18)7(13)8(14,15)16/h1-2,7H
• InChIKey: QSAUPLUHLMXWHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)benzene
• IUPAC Traditional name: 5-bromo-1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)benzene
• Synonyms: (4-Bromo-2,6-difluorophenyl)-1,1,2,3,3,3-hexafluoropropyl ether 98%

Database IDs

• CAS Number: 161045-77-8
• MDL Number: MFCD01861128
• PubChem SID: 162081443
• PubChem CID: 15219976

CALCULATED PROPERTIES

• Acid pKa: 14.949513
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.933723
• LogD (pH = 7.4): 4.933723
• Log P: 4.933723
• Molar Refractivity: 50.8624 cm^3
• Polarizability: 19.107584 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant