Home > Compound List > Compound details
3209-71-0 molecular structure
click picture or here to close

1,2-oxazole-3-carboxylic acid

ChemBase ID: 61838
Molecular Formular: C4H3NO3
Molecular Mass: 113.07152
Monoisotopic Mass: 113.01129296
SMILES and InChIs

SMILES:
o1nc(cc1)C(=O)O
Canonical SMILES:
OC(=O)c1ccon1
InChI:
InChI=1S/C4H3NO3/c6-4(7)3-1-2-8-5-3/h1-2H,(H,6,7)
InChIKey:
UXYRXGFUANQKTA-UHFFFAOYSA-N

Cite this record

CBID:61838 http://www.chembase.cn/molecule-61838.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2-oxazole-3-carboxylic acid
IUPAC Traditional name
3-isoxazolecarboxylic acid
Synonyms
Isoxazole-3-carboxylic acid
1,2-Oxazole-3-carboxylic acid
3-Carboxyisoxazole
3-isoxazolecarboxylic acid
Isoxazole-3-carboxylic acid
1,2-oxazole-3-carboxylic acid
CAS Number
3209-71-0
MDL Number
MFCD06738796
Beilstein Number
110919
PubChem SID
162027577
PubChem CID
11286453

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Lipinski's Rule of Five true  Acid pKa 3.912495 
H Acceptors H Donor
LogD (pH = 5.5) -1.21243  LogD (pH = 7.4) -2.8258667 
Log P 0.38122445  Molar Refractivity 24.3842 cm3
Polarizability 8.878078 Å3 Polar Surface Area 63.33 Å2
Rotatable Bonds

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
140-142°C expand Show data source
143 - 145°C expand Show data source
Hydrophobicity(logP)
0.347 expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive/Keep Cold expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37-60 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
96% expand Show data source
97% expand Show data source
98% 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