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1076-59-1 molecular structure
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3-phenyl-4,5-dihydro-1,2-oxazol-5-one

ChemBase ID: 84236
Molecular Formular: C9H7NO2
Molecular Mass: 161.15738
Monoisotopic Mass: 161.04767847
SMILES and InChIs

SMILES:
N1=C(c2ccccc2)CC(=O)O1
Canonical SMILES:
O=C1ON=C(C1)c1ccccc1
InChI:
InChI=1S/C9H7NO2/c11-9-6-8(10-12-9)7-4-2-1-3-5-7/h1-5H,6H2
InChIKey:
IHKNLPPRTQQACK-UHFFFAOYSA-N

Cite this record

CBID:84236 http://www.chembase.cn/molecule-84236.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-phenyl-4,5-dihydro-1,2-oxazol-5-one
IUPAC Traditional name
3-phenyl-4H-1,2-oxazol-5-one
Synonyms
3-Phenyl-1,2-oxazol-5(4H)-one
4,5-Dihydro-5-Oxo-3-phenyisoxazole
3-Phenylisoxazol-5(4H)-one
3-Phenyl-5-isoxazolone
3-phenyl-4,5-dihydro-1,2-oxazol-5-one
3-苯基-5-异噁唑酮
3-苯基-5-异恶唑酮
CAS Number
1076-59-1
EC Number
214-064-4
MDL Number
MFCD00003158
Beilstein Number
5075
PubChem SID
24898350
162071352
PubChem CID
70641

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.589782  H Acceptors
H Donor LogD (pH = 5.5) 1.7980947 
LogD (pH = 7.4) 1.77164  Log P 1.7988403 
Molar Refractivity 43.1344 cm3 Polarizability 16.607162 Å3
Polar Surface Area 38.66 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
150-154°C expand Show data source
150-154°C expand Show data source
155-158 °C(lit.) expand Show data source
157 - 158°C expand Show data source
Hydrophobicity(logP)
1.464 expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C9H7NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - P26783 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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