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MFCD02186742 molecular structure
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2-{[3-(trifluoromethyl)phenyl]methyl}-1,3-thiazole-4-carboxylic acid

ChemBase ID: 40844
Molecular Formular: C12H8F3NO2S
Molecular Mass: 287.2576296
Monoisotopic Mass: 287.02278416
SMILES and InChIs

SMILES:
c1cc(cc(c1)C(F)(F)F)Cc1nc(cs1)C(=O)O
Canonical SMILES:
OC(=O)c1csc(n1)Cc1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C12H8F3NO2S/c13-12(14,15)8-3-1-2-7(4-8)5-10-16-9(6-19-10)11(17)18/h1-4,6H,5H2,(H,17,18)
InChIKey:
MJNOMNDFRZBRQY-UHFFFAOYSA-N

Cite this record

CBID:40844 http://www.chembase.cn/molecule-40844.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[3-(trifluoromethyl)phenyl]methyl}-1,3-thiazole-4-carboxylic acid
IUPAC Traditional name
2-{[3-(trifluoromethyl)phenyl]methyl}-1,3-thiazole-4-carboxylic acid
Synonyms
2-[3-(Trifluoromethyl)benzyl]-1,3-thiazole-4-carboxylic acid
MDL Number
MFCD02186742
PubChem SID
162045607
PubChem CID
2783016

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2783016 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1907895  H Acceptors
H Donor LogD (pH = 5.5) 1.2154065 
LogD (pH = 7.4) 0.06197176  Log P 3.5107248 
Molar Refractivity 63.2869 cm3 Polarizability 23.144512 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
123 - 125 °C expand Show data source
123-125°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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