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50671-05-1 molecular structure
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ethyl 3-(2-bromophenyl)-3-oxopropanoate

ChemBase ID: 152998
Molecular Formular: C11H11BrO3
Molecular Mass: 271.10724
Monoisotopic Mass: 269.98915621
SMILES and InChIs

SMILES:
CCOC(=O)CC(=O)c1ccccc1Br
Canonical SMILES:
CCOC(=O)CC(=O)c1ccccc1Br
InChI:
InChI=1S/C11H11BrO3/c1-2-15-11(14)7-10(13)8-5-3-4-6-9(8)12/h3-6H,2,7H2,1H3
InChIKey:
IFSMFGOJDWUHEW-UHFFFAOYSA-N

Cite this record

CBID:152998 http://www.chembase.cn/molecule-152998.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-(2-bromophenyl)-3-oxopropanoate
IUPAC Traditional name
ethyl 3-(2-bromophenyl)-3-oxopropanoate
Synonyms
Ethyl (2-bromobenzoyl)acetate
(2-溴苯甲酰)乙酸乙酯
CAS Number
50671-05-1
MDL Number
MFCD03424813
PubChem SID
24879793
162247139
PubChem CID
2757148

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
559083 external link Add to cart Please log in.
Data Source Data ID
PubChem 2757148 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.474648  H Acceptors
H Donor LogD (pH = 5.5) 2.6945305 
LogD (pH = 7.4) 2.690937  Log P 2.6945765 
Molar Refractivity 59.9454 cm3 Polarizability 23.22974 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)
Density
1.417 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.5545(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
≥95% expand Show data source
Linear Formula
BrC6H4COCH2CO2C2H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 559083 external link
Packaging
1, 5 g in glass bottle
Application
Reactant for preparation of:
• Cambinol analogs as sirtuin inhibitors with antitumor action1
• Quinolones and indoles by cyclodehydration2
• N-allyl/propargyl enamine carboxylates3

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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