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631-22-1 molecular structure
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1,3-diethyl 2,2-dibromopropanedioate

ChemBase ID: 89111
Molecular Formular: C7H10Br2O4
Molecular Mass: 317.9599
Monoisotopic Mass: 315.8945828
SMILES and InChIs

SMILES:
O(C(=O)C(C(=O)OCC)(Br)Br)CC
Canonical SMILES:
CCOC(=O)C(C(=O)OCC)(Br)Br
InChI:
InChI=1S/C7H10Br2O4/c1-3-12-5(10)7(8,9)6(11)13-4-2/h3-4H2,1-2H3
InChIKey:
PFZYFZRUPFUEOB-UHFFFAOYSA-N

Cite this record

CBID:89111 http://www.chembase.cn/molecule-89111.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-diethyl 2,2-dibromopropanedioate
IUPAC Traditional name
1,3-diethyl 2,2-dibromopropanedioate
Synonyms
Dibromomalonic acid diethyl ester
Diethyl 2,2-dibromopropane-1,3-dioate
Diethyl 2,2-dibromomalonate
Diethyl dibromomalonate
二溴丙二酸二乙酯
CAS Number
631-22-1
EC Number
211-151-9
MDL Number
MFCD00015154
Beilstein Number
1783879
PubChem SID
162075995
24865820
PubChem CID
69427

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9222991  LogD (pH = 7.4) 1.9222991 
Log P 1.9222991  Molar Refractivity 53.6122 cm3
Polarizability 21.331919 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
108-110°C/4mm expand Show data source
108-110°C/4mm expand Show data source
140-143 °C/18 mmHg(lit.) expand Show data source
Flash Point
>110°C(230°F) expand Show data source
>113 °C expand Show data source
>235.4 °F expand Show data source
Density
1.68 expand Show data source
1.68 g/mL at 25 °C(lit.) expand Show data source
1.680 expand Show data source
Refractive Index
1.4850 expand Show data source
n20/D 1.484(lit.) expand Show data source
Storage Warning
Corrosive/Light Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN1760 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Linear Formula
Br2C(CO2C2H5)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 412708 external link
Packaging
25 mL in glass bottle

REFERENCES

REFERENCES

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  • • Brominating agent for Li enolates of esters, by displacement of bromomalonate, giving better results than bromine itself where unsaturation is present: Rec. Trav. Chim., 96, 72 (1977).
  • • A so-called 'forcing Knoevenagel' methodology has been employed with ketones in the presence of tributylantimony to give the alkylidenemalonates: Tetrahedron, 51, 8033 (1995). Under similar conditions, Michael acceptors were found to undergo cyclopropanation of the olefinic double bond: Tetrahedron, 45, 3011 (1989).
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PATENTS

PATENTS

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INTERNET

INTERNET

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