2-(2-bromo-1,1,2,2-tetrafluoroethoxy)-1,1,1,2,3,3,3-heptafluoropropane

• ChemBase ID: 99038
• Molecular Formular: C5BrF11O
• Molecular Mass: 364.9393352
• Monoisotopic Mass: 363.89568704
• SMILES: O(C(C(Br)(F)F)(F)F)C(C(F)(F)F)(C(F)(F)F)F
• Canonical SMILES: FC(C(F)(F)F)(C(F)(F)F)OC(C(Br)(F)F)(F)F
• InChI: InChI=1S/C5BrF11O/c6-2(8,9)5(16,17)18-1(7,3(10,11)12)4(13,14)15
• InChIKey: NNJIYASXBPPIGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromo-1,1,2,2-tetrafluoroethoxy)-1,1,1,2,3,3,3-heptafluoropropane
• IUPAC Traditional name: 2-(2-bromo-1,1,2,2-tetrafluoroethoxy)-1,1,1,2,3,3,3-heptafluoropropane
• Synonyms: 2-(2-Bromo-1,1,2,2-tetrafluoroethoxy)-1,1,1,2,3,3,3-heptafluoropropane; Perfluoro(1-bromo-3-oxa-4-methylpentane)

Database IDs

• CAS Number: 16005-49-5
• PubChem SID: 162085339
• PubChem CID: 45075722

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.82545
• LogD (pH = 7.4): 4.82545
• Log P: 4.82545
• Molar Refractivity: 37.3278 cm^3
• Polarizability: 14.439498 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 75-66°C/760mm
• Flash Point: none°C
• Refractive Index: 1.2850

Safety Information

• Storage Warning: Irritant