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MFCD02183549 molecular structure
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5-[2-(trifluoromethyl)phenyl]-1,2-oxazole

ChemBase ID: 10285
Molecular Formular: C10H6F3NO
Molecular Mass: 213.1559496
Monoisotopic Mass: 213.04014848
SMILES and InChIs

SMILES:
c1cc(on1)c1c(cccc1)C(F)(F)F
Canonical SMILES:
FC(c1ccccc1c1ccno1)(F)F
InChI:
InChI=1S/C10H6F3NO/c11-10(12,13)8-4-2-1-3-7(8)9-5-6-14-15-9/h1-6H
InChIKey:
KFDCOWFJJLNAJD-UHFFFAOYSA-N

Cite this record

CBID:10285 http://www.chembase.cn/molecule-10285.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[2-(trifluoromethyl)phenyl]-1,2-oxazole
IUPAC Traditional name
5-[2-(trifluoromethyl)phenyl]-1,2-oxazole
Synonyms
5-[2-(Trifluoromethyl)phenyl]isoxazole 97%
5-[2-(Trifluoromethyl)phenyl]isoxazole
MDL Number
MFCD02183549
PubChem SID
160973592
PubChem CID
2777658

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2777658 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7828646  LogD (pH = 7.4) 2.7828662 
Log P 2.7828662  Molar Refractivity 48.4874 cm3
Polarizability 18.342808 Å3 Polar Surface Area 26.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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