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36763-39-0 molecular structure
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3-(acetyloxy)-5-(2-bromoacetyl)phenyl acetate

ChemBase ID: 162844
Molecular Formular: C12H11BrO5
Molecular Mass: 315.11674
Monoisotopic Mass: 313.97898545
SMILES and InChIs

SMILES:
c1c(cc(cc1C(=O)CBr)OC(=O)C)OC(=O)C
Canonical SMILES:
BrCC(=O)c1cc(OC(=O)C)cc(c1)OC(=O)C
InChI:
InChI=1S/C12H11BrO5/c1-7(14)17-10-3-9(12(16)6-13)4-11(5-10)18-8(2)15/h3-5H,6H2,1-2H3
InChIKey:
GXTZIQJXSCEEMV-UHFFFAOYSA-N

Cite this record

CBID:162844 http://www.chembase.cn/molecule-162844.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(acetyloxy)-5-(2-bromoacetyl)phenyl acetate
IUPAC Traditional name
3-(acetyloxy)-5-(2-bromoacetyl)phenyl acetate
Synonyms
1-[3,5-Bis(acetyloxy)phenyl]-2-bromo-ethanone
3',5'-Diacetoxy-2-bromoacetophenone
2-Bromo-3',5'-diacetyloxyacetphenone
CAS Number
36763-39-0
PubChem SID
162256979
PubChem CID
18707319

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B684015 external link Add to cart
PubChem 18707319 external link
Data Source Data ID Price
TRC
B684015 external link Add to cart Please log in.
Data Source Data ID
PubChem 18707319 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 15.12964  H Acceptors
H Donor LogD (pH = 5.5) 1.4682543 
LogD (pH = 7.4) 1.4682543  Log P 1.4682543 
Molar Refractivity 66.4623 cm3 Polarizability 25.857656 Å3
Polar Surface Area 69.67 Å2

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
62-64°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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