1-(3,5-dibromophenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one

• ChemBase ID: 99190
• Molecular Formular: C10H3Br2F7O
• Molecular Mass: 431.9270424
• Monoisotopic Mass: 429.84388626
• SMILES: FC(C(C(C(=O)c1cc(cc(c1)Br)Br)(F)F)(F)F)(F)F
• Canonical SMILES: O=C(C(C(C(F)(F)F)(F)F)(F)F)c1cc(Br)cc(c1)Br
• InChI: InChI=1S/C10H3Br2F7O/c11-5-1-4(2-6(12)3-5)7(20)8(13,14)9(15,16)10(17,18)19/h1-3H
• InChIKey: WYVCRFJVDBZRMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dibromophenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one
• IUPAC Traditional name: 1-(3,5-dibromophenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one
• Synonyms: 1-(3,5-Dibromophenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one; 1-(3,5-Dibromophenyl)perfluorobutan-1-one

Database IDs

• CAS Number: 79851-20-0
• PubChem SID: 162085480
• PubChem CID: 12691328

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.6020126
• LogD (pH = 7.4): 5.6020126
• Log P: 5.6020126
• Molar Refractivity: 62.0526 cm^3
• Polarizability: 23.523174 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 61°C/0.05mm
• Flash Point: >110°C
• Density: 1.9

Safety Information

• Storage Warning: Irritant