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27041-17-4 molecular structure
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2-bromo-1,3,4,5,6,7,8-heptafluoronaphthalene

ChemBase ID: 99874
Molecular Formular: C10BrF7
Molecular Mass: 332.9998224
Monoisotopic Mass: 331.90715954
SMILES and InChIs

SMILES:
Brc1c(c2c(c(c(c(c2c(c1F)F)F)F)F)F)F
Canonical SMILES:
Fc1c(F)c(F)c(c2c1c(F)c(c(c2F)Br)F)F
InChI:
InChI=1S/C10BrF7/c11-3-4(12)1-2(5(13)8(3)16)7(15)10(18)9(17)6(1)14
InChIKey:
PMTDLHCXDWASRN-UHFFFAOYSA-N

Cite this record

CBID:99874 http://www.chembase.cn/molecule-99874.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-1,3,4,5,6,7,8-heptafluoronaphthalene
IUPAC Traditional name
2-bromo-1,3,4,5,6,7,8-heptafluoronaphthalene
Synonyms
2-Bromoheptafluoronaphthalene 85%
CAS Number
27041-17-4
MDL Number
MFCD07784218
PubChem SID
162086121
PubChem CID
11427572

DATA SOURCES

DATA SOURCES

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Apollo Scientific
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Data Source Data ID
PubChem 11427572 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.7303886  LogD (pH = 7.4) 4.7303886 
Log P 4.7303886  Molar Refractivity 51.6458 cm3
Polarizability 19.677383 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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