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124311-21-3 molecular structure
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2,4,6-tribromophenyl 3,4-dibromo-2,2,3,4,4-pentafluorobutanoate

ChemBase ID: 99210
Molecular Formular: C10H2Br5F5O2
Molecular Mass: 648.633696
Monoisotopic Mass: 643.5891804
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

Cite this record

CBID:99210 http://www.chembase.cn/molecule-99210.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4,6-tribromophenyl 3,4-dibromo-2,2,3,4,4-pentafluorobutanoate
IUPAC Traditional name
2,4,6-tribromophenyl 3,4-dibromo-2,2,3,4,4-pentafluorobutanoate
Synonyms
2,4,6-Tribromophenyl 3,4-dibromo-2,2,3,4,4-pentafluorobutanoate
2,4,6-Tribromophenyl 3,4-dibromoperfluorobutanoate
CAS Number
124311-21-3
PubChem SID
162085500
PubChem CID
14533538

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC6729 external link Add to cart Please log in.
Data Source Data ID
PubChem 14533538 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.0018973  LogD (pH = 7.4) 7.0018973 
Log P 7.0018973  Molar Refractivity 85.7834 cm3
Polarizability 34.02722 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific
Apollo Scientific Ltd - PC6729 external link
High density damping fluid

REFERENCES

REFERENCES

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PATENTS

PATENTS

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