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21034-22-0 molecular structure
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4-benzoyloxolan-2-one

ChemBase ID: 43683
Molecular Formular: C11H10O3
Molecular Mass: 190.1953
Monoisotopic Mass: 190.06299418
SMILES and InChIs

SMILES:
C1(C(=O)c2ccccc2)CC(=O)OC1
Canonical SMILES:
O=C1OCC(C1)C(=O)c1ccccc1
InChI:
InChI=1S/C11H10O3/c12-10-6-9(7-14-10)11(13)8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKey:
ZNOUXOIZMNTERL-UHFFFAOYSA-N

Cite this record

CBID:43683 http://www.chembase.cn/molecule-43683.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-benzoyloxolan-2-one
IUPAC Traditional name
4-benzoyloxolan-2-one
Synonyms
4-Benzoyldihydro-3H-furan-2-one
4-Benzoyldihydro-2(3H)-furanone
CAS Number
21034-22-0
MDL Number
MFCD00463834
PubChem SID
162048446
PubChem CID
229759

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.24873  H Acceptors
H Donor LogD (pH = 5.5) 1.2824422 
LogD (pH = 7.4) 1.2824363  Log P 1.2824423 
Molar Refractivity 50.2111 cm3 Polarizability 19.634258 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
62 - 64 °C expand Show data source
62-64°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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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