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338982-11-9 molecular structure
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3-(4-chlorophenyl)-1,2-oxazole-5-carboxylic acid

ChemBase ID: 16882
Molecular Formular: C10H6ClNO3
Molecular Mass: 223.61254
Monoisotopic Mass: 223.00362074
SMILES and InChIs

SMILES:
c1(cc(no1)c1ccc(cc1)Cl)C(=O)O
Canonical SMILES:
Clc1ccc(cc1)c1noc(c1)C(=O)O
InChI:
InChI=1S/C10H6ClNO3/c11-7-3-1-6(2-4-7)8-5-9(10(13)14)15-12-8/h1-5H,(H,13,14)
InChIKey:
COIATTMFFQMKKS-UHFFFAOYSA-N

Cite this record

CBID:16882 http://www.chembase.cn/molecule-16882.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-chlorophenyl)-1,2-oxazole-5-carboxylic acid
IUPAC Traditional name
3-(4-chlorophenyl)-1,2-oxazole-5-carboxylic acid
Synonyms
3-(4-Chlorophenyl)-5-isoxazolecarboxylic acid
CAS Number
338982-11-9
MDL Number
MFCD01935955
PubChem SID
160980189
PubChem CID
2763372

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763372 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9245994  H Acceptors
H Donor LogD (pH = 5.5) 0.02166166 
LogD (pH = 7.4) -0.93039715  Log P 2.5524957 
Molar Refractivity 54.2027 cm3 Polarizability 21.508478 Å3
Polar Surface Area 63.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
200 °C expand Show data source
Storage Warning
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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