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71712-85-1 molecular structure
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1-(4-ethoxyphenyl)-4,4,4-trifluorobutane-1,3-dione

ChemBase ID: 34966
Molecular Formular: C12H11F3O3
Molecular Mass: 260.2091496
Monoisotopic Mass: 260.06602887
SMILES and InChIs

SMILES:
C(C(=O)CC(=O)c1ccc(cc1)OCC)(F)(F)F
Canonical SMILES:
CCOc1ccc(cc1)C(=O)CC(=O)C(F)(F)F
InChI:
InChI=1S/C12H11F3O3/c1-2-18-9-5-3-8(4-6-9)10(16)7-11(17)12(13,14)15/h3-6H,2,7H2,1H3
InChIKey:
HIMDLEBASPFIAK-UHFFFAOYSA-N

Cite this record

CBID:34966 http://www.chembase.cn/molecule-34966.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-ethoxyphenyl)-4,4,4-trifluorobutane-1,3-dione
IUPAC Traditional name
1-(4-ethoxyphenyl)-4,4,4-trifluorobutane-1,3-dione
Synonyms
1-(4-Ethoxyphenyl)-4,4,4-trifluorobutane-1,3-dione
CAS Number
71712-85-1
MDL Number
MFCD03420708
PubChem SID
160998273
PubChem CID
2771472

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
037736 external link Add to cart Please log in.
Data Source Data ID
PubChem 2771472 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.630622  H Acceptors
H Donor LogD (pH = 5.5) 3.0810118 
LogD (pH = 7.4) 2.883529  Log P 3.0842125 
Molar Refractivity 58.578 cm3 Polarizability 21.609947 Å3
Polar Surface Area 43.37 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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