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706789-07-3 molecular structure
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2-chloro-1,3-oxazole-4-carboxylic acid

ChemBase ID: 289340
Molecular Formular: C4H2ClNO3
Molecular Mass: 147.51658
Monoisotopic Mass: 146.97232061
SMILES and InChIs

SMILES:
OC(=O)c1coc(Cl)n1
Canonical SMILES:
OC(=O)c1coc(n1)Cl
InChI:
InChI=1S/C4H2ClNO3/c5-4-6-2(1-9-4)3(7)8/h1H,(H,7,8)
InChIKey:
AFZJELJKFJSQGN-UHFFFAOYSA-N

Cite this record

CBID:289340 http://www.chembase.cn/molecule-289340.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-1,3-oxazole-4-carboxylic acid
IUPAC Traditional name
2-chloro-1,3-oxazole-4-carboxylic acid
Synonyms
2-Chlorooxazole-4-carboxylic acid
CAS Number
706789-07-3
706789-67-3
PubChem SID
180674871
PubChem CID
44182043

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9125288  H Acceptors
H Donor LogD (pH = 5.5) -0.7210371 
LogD (pH = 7.4) -2.3344889  Log P 0.87258476 
Molar Refractivity 28.6775 cm3 Polarizability 11.010675 Å3
Polar Surface Area 63.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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