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2,4,6-tribromophenyl 3,4-dibromo-2,2,3,4,4-pentafluorobutanoate
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ChemBase ID:
99210
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Molecular Formular:
C10H2Br5F5O2
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Molecular Mass:
648.633696
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Monoisotopic Mass:
643.5891804
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SMILES and InChIs
SMILES:
FC(C(C(C(=O)Oc1c(cc(cc1Br)Br)Br)(F)F)(Br)F)(Br)F
Canonical SMILES:
Brc1cc(Br)c(c(c1)Br)OC(=O)C(C(C(Br)(F)F)(Br)F)(F)F
InChI:
InChI=1S/C10H2Br5F5O2/c11-3-1-4(12)6(5(13)2-3)22-7(21)8(16,17)9(14,18)10(15,19)20/h1-2H
InChIKey:
NGFNCJHFVBQNMS-UHFFFAOYSA-N
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Cite this record
CBID:99210 http://www.chembase.cn/molecule-99210.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2,4,6-tribromophenyl 3,4-dibromo-2,2,3,4,4-pentafluorobutanoate
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IUPAC Traditional name
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2,4,6-tribromophenyl 3,4-dibromo-2,2,3,4,4-pentafluorobutanoate
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Synonyms
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2,4,6-Tribromophenyl 3,4-dibromo-2,2,3,4,4-pentafluorobutanoate
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2,4,6-Tribromophenyl 3,4-dibromoperfluorobutanoate
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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1
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H Donor
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0
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LogD (pH = 5.5)
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7.0018973
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LogD (pH = 7.4)
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7.0018973
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Log P
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7.0018973
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Molar Refractivity
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85.7834 cm3
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Polarizability
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34.02722 Å3
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Polar Surface Area
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26.3 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Safety Information
Bioassay(PubChem)
Storage Warning
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Irritant
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Show
data source
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DETAILS
DETAILS
Apollo Scientific
PATENTS
PATENTS
PubChem Patent
Google Patent