Home > Compound List > Compound details
7250-94-4 molecular structure
click picture or here to close

2-acetylphenyl acetate

ChemBase ID: 60616
Molecular Formular: C10H10O3
Molecular Mass: 178.1846
Monoisotopic Mass: 178.06299418
SMILES and InChIs

SMILES:
c1ccc(c(c1)C(=O)C)OC(=O)C
Canonical SMILES:
CC(=O)Oc1ccccc1C(=O)C
InChI:
InChI=1S/C10H10O3/c1-7(11)9-5-3-4-6-10(9)13-8(2)12/h3-6H,1-2H3
InChIKey:
WWEDAIJJBDFOOK-UHFFFAOYSA-N

Cite this record

CBID:60616 http://www.chembase.cn/molecule-60616.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-acetylphenyl acetate
IUPAC Traditional name
2-acetylphenyl acetate
Synonyms
2-Acetylphenyl acetate
CAS Number
7250-94-4
MDL Number
MFCD00017223
PubChem SID
162026357
PubChem CID
16716

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
065818 external link Add to cart Please log in.
Data Source Data ID
PubChem 16716 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.44945  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 18.499449 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle