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2454-35-5 molecular structure
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3-acetylphenyl acetate

ChemBase ID: 92273
Molecular Formular: C10H10O3
Molecular Mass: 178.1846
Monoisotopic Mass: 178.06299418
SMILES and InChIs

SMILES:
O=C(c1cc(ccc1)OC(=O)C)C
Canonical SMILES:
CC(=O)Oc1cccc(c1)C(=O)C
InChI:
InChI=1S/C10H10O3/c1-7(11)9-4-3-5-10(6-9)13-8(2)12/h3-6H,1-2H3
InChIKey:
OTHYPAMNTUGKDK-UHFFFAOYSA-N

Cite this record

CBID:92273 http://www.chembase.cn/molecule-92273.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-acetylphenyl acetate
IUPAC Traditional name
3-acetylphenyl acetate
Synonyms
3-Acetylphenyl acetate
3'-Acetoxyacetophenone
CAS Number
2454-35-5
MDL Number
MFCD00017227
PubChem SID
162078971
PubChem CID
75563

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 75563 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.912101  H Acceptors
H Donor LogD (pH = 5.5) 1.1381543 
LogD (pH = 7.4) 1.1381543  Log P 1.1381543 
Molar Refractivity 47.5932 cm3 Polarizability 18.497297 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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