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200956-20-3 molecular structure
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1-(benzyloxy)-4-(2,2,2-trifluoroethoxy)benzene

ChemBase ID: 94676
Molecular Formular: C15H13F3O2
Molecular Mass: 282.2577296
Monoisotopic Mass: 282.08676432
SMILES and InChIs

SMILES:
O(c1ccc(cc1)OCc1ccccc1)CC(F)(F)F
Canonical SMILES:
FC(COc1ccc(cc1)OCc1ccccc1)(F)F
InChI:
InChI=1S/C15H13F3O2/c16-15(17,18)11-20-14-8-6-13(7-9-14)19-10-12-4-2-1-3-5-12/h1-9H,10-11H2
InChIKey:
ZDJCEZWOTFPSHI-UHFFFAOYSA-N

Cite this record

CBID:94676 http://www.chembase.cn/molecule-94676.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(benzyloxy)-4-(2,2,2-trifluoroethoxy)benzene
IUPAC Traditional name
1-(benzyloxy)-4-(2,2,2-trifluoroethoxy)benzene
Synonyms
1-(Benzyloxy)-4-(2,2,2-trifluoroethoxy)benzene 98%
CAS Number
200956-20-3
MDL Number
MFCD04972669
PubChem SID
162081330
PubChem CID
22737374

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 22737374 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.858774  H Acceptors
H Donor LogD (pH = 5.5) 4.3374724 
LogD (pH = 7.4) 4.3374724  Log P 4.3374724 
Molar Refractivity 69.0471 cm3 Polarizability 26.003994 Å3
Polar Surface Area 18.46 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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