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847744-15-4 molecular structure
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2-(4-ethylphenyl)-1,3-thiazole-4-carboxylic acid

ChemBase ID: 249700
Molecular Formular: C12H11NO2S
Molecular Mass: 233.28624
Monoisotopic Mass: 233.0510496
SMILES and InChIs

SMILES:
c1(nc(sc1)c1ccc(cc1)CC)C(=O)O
Canonical SMILES:
CCc1ccc(cc1)c1scc(n1)C(=O)O
InChI:
InChI=1S/C12H11NO2S/c1-2-8-3-5-9(6-4-8)11-13-10(7-16-11)12(14)15/h3-7H,2H2,1H3,(H,14,15)
InChIKey:
OKIXVEUDAQRHLQ-UHFFFAOYSA-N

Cite this record

CBID:249700 http://www.chembase.cn/molecule-249700.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-ethylphenyl)-1,3-thiazole-4-carboxylic acid
IUPAC Traditional name
2-(4-ethylphenyl)-1,3-thiazole-4-carboxylic acid
Synonyms
2-(4-ethylphenyl)-1,3-thiazole-4-carboxylic acid
2-(4-Ethylphenyl)thiazole-4-carboxylic acid
2-(4-乙基苯基)噻唑-4-羧酸
CAS Number
847744-15-4
MDL Number
MFCD07324809
PubChem SID
164305610
PubChem CID
4962607

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4962607 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1773684  H Acceptors
H Donor LogD (pH = 5.5) 1.3568605 
LogD (pH = 7.4) 0.20838432  Log P 3.6582322 
Molar Refractivity 72.8944 cm3 Polarizability 24.332937 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
16 - 18°C expand Show data source
Hydrophobicity(logP)
4.177 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-P501 expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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