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66549-17-5 molecular structure
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2-methyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoic acid

ChemBase ID: 100417
Molecular Formular: C12H11F3O3
Molecular Mass: 260.2091496
Monoisotopic Mass: 260.06602887
SMILES and InChIs

SMILES:
OC(=O)C(CC(=O)c1cccc(c1)C(F)(F)F)C
Canonical SMILES:
OC(=O)C(CC(=O)c1cccc(c1)C(F)(F)F)C
InChI:
InChI=1S/C12H11F3O3/c1-7(11(17)18)5-10(16)8-3-2-4-9(6-8)12(13,14)15/h2-4,6-7H,5H2,1H3,(H,17,18)
InChIKey:
CPFSOBKNKNLDCX-UHFFFAOYSA-N

Cite this record

CBID:100417 http://www.chembase.cn/molecule-100417.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoic acid
IUPAC Traditional name
2-methyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoic acid
Synonyms
2-Methyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoic acid
2-Methyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butyric acid
2-甲基-4-氧-4-[3-(三氟甲基)苯基]丁酸
CAS Number
66549-17-5
MDL Number
MFCD04972251
PubChem SID
162086465
PubChem CID
12449520

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12449520 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8950849  H Acceptors
H Donor LogD (pH = 5.5) 1.1661576 
LogD (pH = 7.4) -0.43953285  Log P 2.7765908 
Molar Refractivity 57.9023 cm3 Polarizability 21.384352 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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