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153329-05-6 molecular structure
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1-[3-(1,3-dioxolan-2-yl)phenyl]ethan-1-one

ChemBase ID: 796760
Molecular Formular: C11H12O3
Molecular Mass: 192.21118
Monoisotopic Mass: 192.07864424
SMILES and InChIs

SMILES:
C(=O)(C)c1cc(ccc1)C1OCCO1
Canonical SMILES:
CC(=O)c1cccc(c1)C1OCCO1
InChI:
InChI=1S/C11H12O3/c1-8(12)9-3-2-4-10(7-9)11-13-5-6-14-11/h2-4,7,11H,5-6H2,1H3
InChIKey:
QFJWGOCXVSQXTM-UHFFFAOYSA-N

Cite this record

CBID:796760 http://www.chembase.cn/molecule-796760.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[3-(1,3-dioxolan-2-yl)phenyl]ethan-1-one
IUPAC Traditional name
1-[3-(1,3-dioxolan-2-yl)phenyl]ethanone
Synonyms
1-(3-(1,3-Dioxolan-2-yl)phenyl)ethanone
1-[3-(1,3-DIOXOLAN-2-YL)PHENYL]ETHANONE
CAS Number
153329-05-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.015512  H Acceptors
H Donor LogD (pH = 5.5) 1.5140477 
LogD (pH = 7.4) 1.5140477  Log P 1.5140477 
Molar Refractivity 51.84 cm3 Polarizability 20.238462 Å3
Polar Surface Area 35.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source
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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