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

• ChemBase ID: 99181
• Molecular Formular: C9H5BrF6O
• Molecular Mass: 323.0298192
• Monoisotopic Mass: 321.9427961
• SMILES: FC(C(C(Oc1c(cccc1)Br)(F)F)F)(F)F
• Canonical SMILES: FC(C(Oc1ccccc1Br)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H5BrF6O/c10-5-3-1-2-4-6(5)17-9(15,16)7(11)8(12,13)14/h1-4,7H
• InChIKey: LDNCBJYYWUBTQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-(1,1,2,3,3,3-hexafluoropropoxy)benzene
• IUPAC Traditional name: 1-bromo-2-(1,1,2,3,3,3-hexafluoropropoxy)benzene
• Synonyms: 1-Bromo-2-(1,1,2,3,3,3-hexafluoropropoxy)benzene; 2-(2H-Perfluoropropoxy)bromobenzene

Database IDs

• CAS Number: 52328-77-5
• PubChem SID: 162085472
• PubChem CID: 45075696

CALCULATED PROPERTIES

• Acid pKa: 14.950756
• 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: 19.019714 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 107°C
• Density: 1.7

Safety Information

• Storage Warning: Irritant