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10557-13-8 molecular structure
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1-[4-(trifluoromethyl)phenyl]propane-1,2-dione

ChemBase ID: 10154
Molecular Formular: C10H7F3O2
Molecular Mass: 216.1565896
Monoisotopic Mass: 216.03981412
SMILES and InChIs

SMILES:
c1c(ccc(c1)C(=O)C(=O)C)C(F)(F)F
Canonical SMILES:
O=C(c1ccc(cc1)C(F)(F)F)C(=O)C
InChI:
InChI=1S/C10H7F3O2/c1-6(14)9(15)7-2-4-8(5-3-7)10(11,12)13/h2-5H,1H3
InChIKey:
FAKCECCBNBDCNE-UHFFFAOYSA-N

Cite this record

CBID:10154 http://www.chembase.cn/molecule-10154.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(trifluoromethyl)phenyl]propane-1,2-dione
IUPAC Traditional name
1-[4-(trifluoromethyl)phenyl]propane-1,2-dione
Synonyms
1-(4-Trifluoromethylphenyl)-1,2-propandione
1-[4-(Trifluoromethyl)phenyl]propane-1,2-dione 97%
CAS Number
10557-13-8
MDL Number
MFCD01941310
PubChem SID
160973461
PubChem CID
2777681

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2777681 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.920328  H Acceptors
H Donor LogD (pH = 5.5) 2.6979616 
LogD (pH = 7.4) 2.6979616  Log P 2.6979616 
Molar Refractivity 47.7805 cm3 Polarizability 17.231993 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
30-32°C expand Show data source
Boiling Point
70°C/0.2mm expand Show data source
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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