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CAS No.: | 685-87-0 |
---|---|
Name: | DIETHYL BROMOMALONATE |
Article Data: | 49 |
Molecular Structure: | |
Formula: | C7H11BrO4 |
Molecular Weight: | 239.066 |
Synonyms: | Malonicacid, bromo-, diethyl ester (6CI,7CI,8CI);Propanedioic acid, bromo-, diethylester (9CI);2-Bromomalonic acid diethyl ester;Bromomalonic acid diethylester;Diethyl 2-bromo-1,3-propanedioate;Diethyl 2-bromomalonate;Diethyl2-bromopropanedioate;Diethyl bromomalonate;Diethyl a-bromomalonate;Ethylbromomalonate;NSC 1985;a-Bromomalonic ester; |
EINECS: | 211-683-1 |
Density: | 1.452 g/cm3 |
Melting Point: | -54°C |
Boiling Point: | 233.999 °C at 760 mmHg |
Flash Point: | 89.603 °C |
Solubility: | Does not mix well with water. |
Appearance: | Clear colourless to slightly yellow liquid |
Hazard Symbols: | C |
Risk Codes: | 34 |
Safety: | 26-36/37/39-45 |
Transport Information: | UN 3265 8/PG 2 |
PSA: | 52.60000 |
LogP: | 0.87610 |
Conditions | Yield |
---|---|
With bromine In tetrachloromethane for 1h; Heating; Irradiation; | 100% |
Stage #1: diethyl malonate With sodium hydride In dimethyl sulfoxide at 40℃; for 2.5h; Stage #2: With copper(ll) bromide In dimethyl sulfoxide at 40℃; for 1.5h; | 99% |
With Cl(CF2)4SO2Br at 10℃; for 10h; | 98% |
Conditions | Yield |
---|---|
In dichloromethane for 2h; Ambient temperature; | A 95% B 71% |
Conditions | Yield |
---|---|
With N-ethyl-N,N-diisopropylamine In acetonitrile at 28℃; for 18h; Irradiation; Inert atmosphere; | 91% |
With stannous fluoride In methanol |
Conditions | Yield |
---|---|
With bromine at 20 - 25℃; for 3h; | A 4% B 87% |
Conditions | Yield |
---|---|
With sodium methylate In tetrahydrofuran | A 75% B n/a |
(E)-1-methyl-4-(2-nitroprop-1-en-1-yl)benzene
A
1,1,2,2-tetracarboethoxy-ethylene
B
Diethyl 2-bromomalonate
Conditions | Yield |
---|---|
With potassium carbonate In tetrahydrofuran for 10h; Ambient temperature; | A 40% B 50% |
bromocyane
triethylamine
diethyl malonate
A
Diethylcyanamide
B
Diethyl 2-bromomalonate
Conditions | Yield |
---|---|
In acetone at 20℃; | A n/a B 38% |
In acetone at 20℃; von Braun Amine Degradation; |
Conditions | Yield |
---|---|
at 100 - 110℃; | |
at 100 - 110℃; |
ethyl methyl malonate
A
Diethyl 2-bromomalonate
B
ethyl methyl bromomalonate
C
dimethyl 2-bromomalonate
Conditions | Yield |
---|---|
With bromine In tetrachloromethane for 0.5h; Heating; | A n/a B 12.1 g C n/a |
Conditions | Yield |
---|---|
With tetrachloromethane; dibenzoyl peroxide |
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Molecule structure of Diethyl bromomalonate (CAS NO.685-87-0):
IUPAC Name: Diethyl 2-bromopropanedioate
Molecular Weight: 239.06384 [g/mol]
Molecular Formula: C7H11BrO4
Index of Refraction: 1.467
Molar Refractivity: 45.71 cm3
Molar Volume: 164.6 cm3
Surface Tension: 38.3 dyne/cm
Density: 1.452 g/cm3
Flash Point: 89.6 °C
Enthalpy of Vaporization: 47.07 kJ/mol
Boiling Point: 234 °C at 760 mmHg
Vapour Pressure: 0.0542 mmHg at 25 °C
Sensitive: lachrymatory
XLogP3-AA: 1.8
H-Bond Acceptor: 4
Rotatable Bond Count: 6
Exact Mass: 237.984071
MonoIsotopic Mass: 237.984071
Topological Polar Surface Area: 52.6
Heavy Atom Count: 12
Canonical SMILES: CCOC(=O)C(C(=O)OCC)Br
InChI: InChI=1S/C7H11BrO4/c1-3-11-6(9)5(8)7(10)12-4-2/h5H,3-4H2,1-2H3
InChIKey: FNJVDWXUKLTFFL-UHFFFAOYSA-N
EINECS: 211-683-1
Product Categories: C6 to C7; Carbonyl Compounds; Esters
Hazard Codes: C
Risk Statements: 34
R34:Causes burns.
Safety Statements: 26-36/37/39-45
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
RIDADR: UN 3265 8/PG 2
WGK Germany: 3
F: 19
Hazard Note: Corrosive/Lachrymator
HazardClass: 8
PackingGroup: III
Diethyl bromomalonate (CAS NO.685-87-0) is also named as AI3-01376 ; Bromomalonic acid diethyl ester ; Diethyl 2-bromomalonate ; Ethyl bromomalonate ; Malonic acid, bromo-, diethyl ester ; NSC 1985 ; alpha-Bromomalonic ester ; Propanedioic acid, 2-bromo-, 1,3-diethyl ester ; Propanedioic acid, bromo-, diethyl ester . Diethyl bromomalonate (CAS NO.685-87-0) is clear colourless to slightly yellow liquid.