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2243-35-8 molecular structure
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2-oxo-2-phenylethyl acetate

ChemBase ID: 294089
Molecular Formular: C10H10O3
Molecular Mass: 178.1846
Monoisotopic Mass: 178.06299418
SMILES and InChIs

SMILES:
CC(=O)OCC(=O)c1ccccc1
Canonical SMILES:
O=C(c1ccccc1)COC(=O)C
InChI:
InChI=1S/C10H10O3/c1-8(11)13-7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKey:
BGAXCPSNMHVHJC-UHFFFAOYSA-N

Cite this record

CBID:294089 http://www.chembase.cn/molecule-294089.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-oxo-2-phenylethyl acetate
IUPAC Traditional name
2-oxo-2-phenylethyl acetate
Synonyms
2-Oxo-2-phenylethyl acetate
2-Acetylphenyl acetate
2'-Acetoxyacetophenone
Acetic acid phenacyl ester
Phenacyl acetate
2-Acetoxyacetophenone
2'-乙酰氧基苯乙酮
2-乙酰氧基苯乙酮
CAS Number
2243-35-8
7250-94-4
EC Number
000-000-0
MDL Number
MFCD00026205
MFCD00017223
Beilstein Number
1948938
1240545
PubChem SID
180679620
PubChem CID
222851

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 222851 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.7234125  H Acceptors
H Donor LogD (pH = 5.5) 1.1547707 
LogD (pH = 7.4) 1.1547705  Log P 1.1547707 
Molar Refractivity 47.3145 cm3 Polarizability 18.517588 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
48-50°C expand Show data source
88-91°C expand Show data source
Boiling Point
110-114°C/2mm expand Show data source
118°C/19mm expand Show data source
Flash Point
>110°C(230°F) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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