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Cas Database |
| Name |
Diethyl bromomalonate |
EINECS | 211-683-1 |
| CAS No. | 685-87-0 | Density | 1.452 g/cm3 |
| PSA | 52.60000 | LogP | 0.87610 |
| Solubility | Does not mix well with water. | Melting Point |
-54°C |
| Formula | C7H11BrO4 | Boiling Point | 233.999 °C at 760 mmHg |
| Molecular Weight | 239.066 | Flash Point | 89.603 °C |
| Transport Information | UN 3265 8/PG 2 | Appearance | Clear colourless to slightly yellow liquid |
| Safety | 26-36/37/39-45 | Risk Codes | 34 |
| Molecular Structure |
|
Hazard Symbols |
 C
|
| 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; |
Article Data | 49 |
Diethyl bromomalonate Synthetic route
| 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 |
- 52287-56-6
(E)-1-methyl-4-(2-nitroprop-1-en-1-yl)benzene
A
- 6174-95-4
1,1,2,2-tetracarboethoxy-ethylene
B
- 685-87-0
Diethyl 2-bromomalonate
| Conditions | Yield |
|---|---|
| With potassium carbonate In tetrahydrofuran for 10h; Ambient temperature; | A 40% B 50% |
- 506-68-3
bromocyane
- 121-44-8
triethylamine
- 105-53-3
diethyl malonate
A
- 617-83-4
Diethylcyanamide
B
- 685-87-0
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℃; |
- 6186-89-6
ethyl methyl malonate
A
- 685-87-0
Diethyl 2-bromomalonate
B
- 93612-48-7
ethyl methyl bromomalonate
C
- 868-26-8
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 |
Diethyl bromomalonate Chemical Properties
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
Diethyl bromomalonate Safety Profile
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 Specification
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.
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