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1220019-86-2 molecular structure
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2-methyl-2-[2-(trifluoromethyl)phenyl]propanoic acid

ChemBase ID: 50489
Molecular Formular: C11H11F3O2
Molecular Mass: 232.1990496
Monoisotopic Mass: 232.07111425
SMILES and InChIs

SMILES:
C(c1c(C(C(=O)O)(C)C)cccc1)(F)(F)F
Canonical SMILES:
OC(=O)C(c1ccccc1C(F)(F)F)(C)C
InChI:
InChI=1S/C11H11F3O2/c1-10(2,9(15)16)7-5-3-4-6-8(7)11(12,13)14/h3-6H,1-2H3,(H,15,16)
InChIKey:
APEWWAVAPWECQQ-UHFFFAOYSA-N

Cite this record

CBID:50489 http://www.chembase.cn/molecule-50489.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-2-[2-(trifluoromethyl)phenyl]propanoic acid
IUPAC Traditional name
2-methyl-2-[2-(trifluoromethyl)phenyl]propanoic acid
Synonyms
2-Methyl-2-[2-(trifluoromethyl)phenyl]-propanoic acid
CAS Number
1220019-86-2
MDL Number
MFCD11036960
PubChem SID
162055252
PubChem CID
53409140

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
054004 external link Add to cart Please log in.
Data Source Data ID
PubChem 53409140 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9782412  H Acceptors
H Donor LogD (pH = 5.5) 2.0574603 
LogD (pH = 7.4) 0.41642618  Log P 3.5878432 
Molar Refractivity 52.4148 cm3 Polarizability 19.409956 Å3
Polar Surface Area 37.3 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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