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Cas Database |
| Name |
Pentanedioic acid, 2-bromo-, diethyl ester |
EINECS | N/A |
| CAS No. | 7209-00-9 | Density | 1.351 g/cm3 |
| PSA | 52.60000 | LogP | 1.65630 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C9H15BrO4 | Boiling Point | 276.7 °C at 760 mmHg |
| Molecular Weight | 267.12 | Flash Point | 121.1 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Diethyl 2-bromopentanedioate; |
Article Data | 16 |
Pentanedioic acid, 2-bromo-, diethyl ester Synthetic route
| Conditions | Yield |
|---|---|
| anschliessend man bromiert und giesst in Alkohol; |
| Conditions | Yield |
|---|---|
| With thionyl chloride beim Behandeln des Reaktionsprodukts mit 2 Atomen Brom im Bogenlicht bei 60grad und Eingiessen in Alkohol; | |
| With phosphorus pentachloride man erhitzt das Produkt mit Brom und giesst in Alkohol; |
- 4344-84-7, 21461-84-7, 53558-93-3, 83829-70-3
5-oxo-tetrahydro-furan-2-carboxylic acid
- 64-17-5
ethanol
- 7209-00-9
diethyl 2-bromoglutarate
| Conditions | Yield |
|---|---|
| With hydrogen bromide | |
| With hydrogen bromide |
| Conditions | Yield |
|---|---|
| With bromine | |
| (i) Br2, PCl3, (ii) /BRN= 1718733/; Multistep reaction; |
| Conditions | Yield |
|---|---|
| (i) SOCl2, (ii) Br2, (iii) /BRN= 1718733/; Multistep reaction; |
| Conditions | Yield |
|---|---|
| at 0℃; for 1.5h; Yield given; |
- 7209-00-9
diethyl 2-bromoglutarate
| Conditions | Yield |
|---|---|
| With thionyl chloride; bromine bei anschliessendem Behandeln mit Aethanol bei Raumtemperatur; |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: Br2 / 60 °C / Irradiation; 1.) 60 deg C, irradiation, 2 h, 2.) 60 deg C, 3 h; r.t., 1 h 2: 1.5 h / 0 °C View Scheme |
| Conditions | Yield |
|---|---|
| Stage #1: Diethyl glutarate With potassium hydroxide Stage #2: With thionyl chloride; bromine |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: thionyl chloride / 4 h / Inert atmosphere; Reflux 2: bromine / 5 h / Reflux; Inert atmosphere 3: 10 °C / Inert atmosphere View Scheme |
Pentanedioic acid, 2-bromo-, diethyl ester Specification
The Pentanedioic acid, 2-bromo-, diethyl ester has the CAS registry number 7209-00-9. This chemical's molecular formula is C9H15BrO4 and molecular weight is 267.12. What's more, its systematic name is Diethyl 2-bromopentanedioate.
Physical properties of Pentanedioic acid, 2-bromo-, diethyl ester are: (1)ACD/LogP: 2.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.53; (4)ACD/LogD (pH 7.4): 2.53; (5)ACD/BCF (pH 5.5): 49.1; (6)ACD/BCF (pH 7.4): 49.1; (7)ACD/KOC (pH 5.5): 565.02; (8)ACD/KOC (pH 7.4): 565.02; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.468; (14)Molar Refractivity: 54.98 cm3; (15)Molar Volume: 197.6 cm3; (16)Polarizability: 21.79×10-24 cm3; (17)Surface Tension: 37.5 dyne/cm; (18)Density: 1.351 g/cm3; (19)Flash Point: 121.1 °C; (20)Enthalpy of Vaporization: 51.52 kJ/mol; (21)Boiling Point: 276.7 °C at 760 mmHg; (22)Vapour Pressure: 0.00473 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: BrC(C(=O)OCC)CCC(=O)OCC
(2)InChI: InChI=1/C9H15BrO4/c1-3-13-8(11)6-5-7(10)9(12)14-4-2/h7H,3-6H2,1-2H3
(3)InChIKey: OXJSWZSWGJACGU-UHFFFAOYSA-N
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