1-bromo-4-(1,1,2,3,3,3-hexafluoropropoxy)benzene

• ChemBase ID: 94849
• Molecular Formular: C9H5BrF6O
• Molecular Mass: 323.0298192
• Monoisotopic Mass: 321.9427961
• SMILES: Brc1ccc(cc1)OC(C(C(F)(F)F)F)(F)F
• Canonical SMILES: FC(C(Oc1ccc(cc1)Br)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H5BrF6O/c10-5-1-3-6(4-2-5)17-9(15,16)7(11)8(12,13)14/h1-4,7H
• InChIKey: LSBKOCQVEBDITK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(1,1,2,3,3,3-hexafluoropropoxy)benzene
• IUPAC Traditional name: 1-bromo-4-(1,1,2,3,3,3-hexafluoropropoxy)benzene
• Synonyms: 1-Bromo-4-(1,1,2,3,3,3-hexafluoropropoxy)benzene; 4-Bromophenyl 1,1,2,3,3,3-hexafluoropropyl ether 97%

Database IDs

• CAS Number: 52328-78-6
• MDL Number: MFCD04117777
• PubChem SID: 162081503
• PubChem CID: 21459461

CALCULATED PROPERTIES

• Acid pKa: 14.951047
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.648319
• LogD (pH = 7.4): 4.648319
• Log P: 4.648319
• Molar Refractivity: 50.4296 cm^3
• Polarizability: 19.013653 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85°C/15mm

Safety Information

• Storage Warning: Irritant