Home > Compound List > Compound details
240800-53-7 molecular structure
click picture or here to close

ethyl 4-hydroxy-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate

ChemBase ID: 43355
Molecular Formular: C13H10F3NO3S
Molecular Mass: 317.2836096
Monoisotopic Mass: 317.03334885
SMILES and InChIs

SMILES:
c1(cccc(c1)C(F)(F)F)c1sc(c(n1)O)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1sc(nc1O)c1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C13H10F3NO3S/c1-2-20-12(19)9-10(18)17-11(21-9)7-4-3-5-8(6-7)13(14,15)16/h3-6,18H,2H2,1H3
InChIKey:
WRONBITZBMSSSZ-UHFFFAOYSA-N

Cite this record

CBID:43355 http://www.chembase.cn/molecule-43355.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-hydroxy-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
IUPAC Traditional name
ethyl 4-hydroxy-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
Synonyms
Ethyl 4-hydroxy-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
5-(Ethoxycarbonyl)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole
3-[5-(Ethoxycarbonyl)-4-hydroxy-1,3-thiazol-2-yl]benzotrifluoride
Ethyl 4-hydroxy-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate 97%
CAS Number
240800-53-7
MDL Number
MFCD00816796
PubChem SID
162048118
PubChem CID
5708450

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5708450 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.3690405  H Acceptors
H Donor LogD (pH = 5.5) 4.9682684 
LogD (pH = 7.4) 4.9678245  Log P 4.9682736 
Molar Refractivity 81.1941 cm3 Polarizability 26.55264 Å3
Polar Surface Area 59.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
108 - 110 °C expand Show data source
108-110°C expand Show data source
114-116°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Keep Cold 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle