2,4,6-tribromophenyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

• ChemBase ID: 99207
• Molecular Formular: C12H2Br3F11O3
• Molecular Mass: 642.8369152
• Monoisotopic Mass: 639.73784034
• SMILES: O(C(C(=O)Oc1c(cc(cc1Br)Br)Br)(C(F)(F)F)F)C(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: O=C(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)Oc1c(Br)cc(cc1Br)Br
• InChI: InChI=1S/C12H2Br3F11O3/c13-3-1-4(14)6(5(15)2-3)28-7(27)8(16,10(19,20)21)29-12(25,26)9(17,18)11(22,23)24/h1-2H
• InChIKey: LNENJJYWXQQXHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-tribromophenyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate
• IUPAC Traditional name: 2,4,6-tribromophenyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate
• Synonyms: 2,4,6-Tribromophenyl 2-(heptafluoropropoxy)-2,3,3,3-tetrafluoropropanoate; 2,4,6-Tribromophenyl perfluoro-2-methyl-3-oxahexanoate

Database IDs

• CAS Number: 189575-10-8
• PubChem SID: 162085497
• PubChem CID: 45075653

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.106409
• LogD (pH = 7.4): 8.106409
• Log P: 8.106409
• Molar Refractivity: 82.5523 cm^3
• Polarizability: 32.241516 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant