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218610-57-2 molecular structure
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1-bromo-2-(2,2,2-trifluoroethoxy)benzene

ChemBase ID: 99182
Molecular Formular: C8H6BrF3O
Molecular Mass: 255.0318496
Monoisotopic Mass: 253.95541147
SMILES and InChIs

SMILES:
Brc1c(cccc1)OCC(F)(F)F
Canonical SMILES:
Brc1ccccc1OCC(F)(F)F
InChI:
InChI=1S/C8H6BrF3O/c9-6-3-1-2-4-7(6)13-5-8(10,11)12/h1-4H,5H2
InChIKey:
KCDNGJIKOVCQKW-UHFFFAOYSA-N

Cite this record

CBID:99182 http://www.chembase.cn/molecule-99182.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-2-(2,2,2-trifluoroethoxy)benzene
IUPAC Traditional name
1-bromo-2-(2,2,2-trifluoroethoxy)benzene
Synonyms
1-Bromo-2-(2,2,2-trifluoroethoxy)benzene
2-(2,2,2-Trifluoroethoxy)bromobenzene
CAS Number
218610-57-2
PubChem SID
162085473
PubChem CID
22615479

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 22615479 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.857752  H Acceptors
H Donor LogD (pH = 5.5) 3.5394235 
LogD (pH = 7.4) 3.5394235  Log P 3.5394235 
Molar Refractivity 45.5941 cm3 Polarizability 17.22646 Å3
Polar Surface Area 9.23 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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