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617-33-4 molecular structure
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ethyl 2,2-dibromoacetate

ChemBase ID: 295874
Molecular Formular: C4H6Br2O2
Molecular Mass: 245.89724
Monoisotopic Mass: 243.87345343
SMILES and InChIs

SMILES:
CCOC(=O)C(Br)Br
Canonical SMILES:
CCOC(=O)C(Br)Br
InChI:
InChI=1S/C4H6Br2O2/c1-2-8-4(7)3(5)6/h3H,2H2,1H3
InChIKey:
NIJGVVHCUXNSLL-UHFFFAOYSA-N

Cite this record

CBID:295874 http://www.chembase.cn/molecule-295874.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2,2-dibromoacetate
IUPAC Traditional name
ethyl 2,2-dibromoacetate
Synonyms
Dibromoacetic acid ethyl ester
Ethyl dibromoacetate
二溴乙酸乙酯
CAS Number
617-33-4
EC Number
210-510-7
MDL Number
MFCD00041718
PubChem SID
180681405
PubChem CID
69237

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 69237 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1325918  LogD (pH = 7.4) 1.1325918 
Log P 1.1325918  Molar Refractivity 37.7704 cm3
Polarizability 15.0213585 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
76-78°C/12mm expand Show data source
Density
1.902 expand Show data source
Refractive Index
1.4990 expand Show data source
European Hazard Symbols
X expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
23-26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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