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76784-42-4 molecular structure
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1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-2,2,2-trichloroethan-1-one

ChemBase ID: 100475
Molecular Formular: C12H7Cl3F6O3
Molecular Mass: 419.5315992
Monoisotopic Mass: 417.93649644
SMILES and InChIs

SMILES:
O(c1ccc(cc1C(=O)C(Cl)(Cl)Cl)OCC(F)(F)F)CC(F)(F)F
Canonical SMILES:
O=C(C(Cl)(Cl)Cl)c1cc(ccc1OCC(F)(F)F)OCC(F)(F)F
InChI:
InChI=1S/C12H7Cl3F6O3/c13-12(14,15)9(22)7-3-6(23-4-10(16,17)18)1-2-8(7)24-5-11(19,20)21/h1-3H,4-5H2
InChIKey:
WLQMFVQUWGTSSW-UHFFFAOYSA-N

Cite this record

CBID:100475 http://www.chembase.cn/molecule-100475.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-2,2,2-trichloroethan-1-one
IUPAC Traditional name
1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-2,2,2-trichloroethanone
Synonyms
1,4-Bis(2,2,2-trifluoroethoxy)-2-(trichloroacetyl)benzene 97%
CAS Number
76784-42-4
MDL Number
MFCD00053037
PubChem SID
162086314
PubChem CID
2736086

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2736086 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.557436  H Acceptors
H Donor LogD (pH = 5.5) 4.878132 
LogD (pH = 7.4) 4.878132  Log P 4.878132 
Molar Refractivity 75.802 cm3 Polarizability 27.984152 Å3
Polar Surface Area 35.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
42-45°C expand Show data source
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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