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471246-90-9 molecular structure
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1-bromo-4-(2-bromo-1,1-difluoroethyl)benzene

ChemBase ID: 94782
Molecular Formular: C8H6Br2F2
Molecular Mass: 299.9380464
Monoisotopic Mass: 297.88043063
SMILES and InChIs

SMILES:
BrCC(c1ccc(cc1)Br)(F)F
Canonical SMILES:
BrCC(c1ccc(cc1)Br)(F)F
InChI:
InChI=1S/C8H6Br2F2/c9-5-8(11,12)6-1-3-7(10)4-2-6/h1-4H,5H2
InChIKey:
FTZXJTCNRQOEEE-UHFFFAOYSA-N

Cite this record

CBID:94782 http://www.chembase.cn/molecule-94782.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-4-(2-bromo-1,1-difluoroethyl)benzene
IUPAC Traditional name
1-bromo-4-(2-bromo-1,1-difluoroethyl)benzene
Synonyms
4-(2-Bromo-1,1-difluoroethyl)bromobenzene 98%
CAS Number
471246-90-9
MDL Number
MFCD07777120
PubChem SID
162081436
PubChem CID
44717341

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 44717341 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.2153783  LogD (pH = 7.4) 4.2153783 
Log P 4.2153783  Molar Refractivity 51.1992 cm3
Polarizability 19.547956 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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