1-(4-bromophenyl)-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propan-1-one

• ChemBase ID: 99189
• Molecular Formular: C15H4BrF17O3
• Molecular Mass: 635.0673144
• Monoisotopic Mass: 633.90723573
• SMILES: O=C(c1ccc(cc1)Br)C(OC(C(OC(C(C(F)(F)F)(F)F)(F)F)(C(F)(F)F)F)(F)F)(C(F)(F)F)F
• Canonical SMILES: Brc1ccc(cc1)C(=O)C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)F
• InChI: InChI=1S/C15H4BrF17O3/c16-6-3-1-5(2-4-6)7(34)8(17,11(21,22)23)35-15(32,33)10(20,13(27,28)29)36-14(30,31)9(18,19)12(24,25)26/h1-4H
• InChIKey: ZZUHWLUVQQXPAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propan-1-one
• IUPAC Traditional name: 1-(4-bromophenyl)-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propan-1-one
• Synonyms: 1-(4-Bromophenyl)-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]-2,3,3,3-tetrafluoropropan-1-one; 1-(4-Bromophenyl)perfluoro-2,5-dimethyl-3,6-dioxanonan-1-one

Database IDs

• CAS Number: 67727-74-6
• PubChem SID: 162085479
• PubChem CID: 12753958

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 8.905964
• LogD (pH = 7.4): 8.905964
• Log P: 8.905964
• Molar Refractivity: 83.3924 cm^3
• Polarizability: 31.22394 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 85-87°C/0.7mm
• Flash Point: >110°C

Safety Information

• Storage Warning: Irritant