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2185-00-4 molecular structure
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1,3-oxazolidine-2,5-dione

ChemBase ID: 150849
Molecular Formular: C3H3NO3
Molecular Mass: 101.06082
Monoisotopic Mass: 101.01129296
SMILES and InChIs

SMILES:
C1C(=O)OC(=O)N1
Canonical SMILES:
O=C1NCC(=O)O1
InChI:
InChI=1S/C3H3NO3/c5-2-1-4-3(6)7-2/h1H2,(H,4,6)
InChIKey:
ARAFEULRMHFMDE-UHFFFAOYSA-N

Cite this record

CBID:150849 http://www.chembase.cn/molecule-150849.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-oxazolidine-2,5-dione
IUPAC Traditional name
1,3-oxazolidine-2,5-dione
Synonyms
2,5-Oxazolidinedione
2,5-oxazolidinedione
2,5-噁唑烷二酮
CAS Number
2185-00-4
EC Number
218-570-6
MDL Number
MFCD00075543
PubChem SID
24863041
162245009
PubChem CID
75136

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 75136 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.10251  H Acceptors
H Donor LogD (pH = 5.5) -0.7210608 
LogD (pH = 7.4) -0.7211362  Log P -0.72105986 
Molar Refractivity 19.0963 cm3 Polarizability 7.7447042 Å3
Polar Surface Area 55.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
120 °C (dec.)(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C3H3NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 369772 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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