5-bromo-1-chloro-3-fluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)benzene

• ChemBase ID: 94762
• Molecular Formular: C9H3BrClF7O
• Molecular Mass: 375.4653424
• Monoisotopic Mass: 373.89440194
• SMILES: Brc1cc(c(c(c1)Cl)OC(C(C(F)(F)F)F)(F)F)F
• Canonical SMILES: Brc1cc(F)c(c(c1)Cl)OC(C(C(F)(F)F)F)(F)F
• InChI: InChI=1S/C9H3BrClF7O/c10-3-1-4(11)6(5(12)2-3)19-9(17,18)7(13)8(14,15)16/h1-2,7H
• InChIKey: PUFFLGSHGUPXBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01861123
• PubChem SID: 162081416
• PubChem CID: 44717338

CALCULATED PROPERTIES

• Acid pKa: 14.949895
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.395066
• LogD (pH = 7.4): 5.3950653
• Log P: 5.395066
• Molar Refractivity: 55.4508 cm^3
• Polarizability: 21.08941 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant