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1076198-42-9 molecular structure
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methyl 4-(4,4,4-trifluoro-3-oxobutanoyl)benzoate

ChemBase ID: 172816
Molecular Formular: C12H9F3O4
Molecular Mass: 274.1926696
Monoisotopic Mass: 274.04529343
SMILES and InChIs

SMILES:
c1cc(ccc1C(=O)CC(=O)C(F)(F)F)C(=O)OC
Canonical SMILES:
COC(=O)c1ccc(cc1)C(=O)CC(=O)C(F)(F)F
InChI:
InChI=1S/C12H9F3O4/c1-19-11(18)8-4-2-7(3-5-8)9(16)6-10(17)12(13,14)15/h2-5H,6H2,1H3
InChIKey:
USXKGQWTENBINT-UHFFFAOYSA-N

Cite this record

CBID:172816 http://www.chembase.cn/molecule-172816.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-(4,4,4-trifluoro-3-oxobutanoyl)benzoate
IUPAC Traditional name
methyl 4-(4,4,4-trifluoro-3-oxobutanoyl)benzoate
Synonyms
4-(4,4,4,-Trifluoro-1,3-dioxobutyl)benzoic Acid Methyl Ester
1-(4-Methoxycarbonylphenyl)-4,4,4-trifluoro-1,3-butanedione
(4-Methoxycarbonylbenzoyl)trifluoroacetone
CAS Number
1076198-42-9
PubChem SID
164228726
PubChem CID
46782149

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC M261280 external link Add to cart
PubChem 46782149 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 46782149 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.347145  H Acceptors
H Donor LogD (pH = 5.5) 2.8824253 
LogD (pH = 7.4) 2.5606127  Log P 2.888553 
Molar Refractivity 59.3915 cm3 Polarizability 21.79815 Å3
Polar Surface Area 60.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Apperance
Yellowish Brown Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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