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| CAS No.: | 869-10-3 |
|---|---|
| Name: | Diethyl 2,5-dibromohexanedioate |
| Molecular Structure: | |
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| Formula: | C10H16Br2O4 |
| Molecular Weight: | 360.043 |
| Synonyms: | Hexanedioicacid, 2,5-dibromo-, diethyl ester (6CI,7CI,8CI,9CI);2,5-Dibromohexanedioicacid diethyl ester;Diethyl 2,5-dibromoadipate;Diethyl a,a'-dibromoadipate;NSC 49144; |
| Density: | 1.581 g/cm3 |
| Melting Point: | 65-67 °C(lit.) |
| Boiling Point: | 338.6 °C at 760 mmHg |
| Flash Point: | 158.6 °C |
| Hazard Symbols: |
 C
|
| Risk Codes: | 34-36/37 |
| Safety: | 26-27-28-36/37/39-45 |
| Transport Information: | UN 3261 8/PG 2 |
| PSA: | 52.60000 |
| LogP: | 2.41980 |
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Specification
The Hexanedioic acid,2,5-dibromo-, 1,6-diethyl ester, with the CAS registry number 869-10-3, has the systematic name of diethyl 2,5-dibromohexanedioate. It belongs to the following product categories: Aliphatics; Esters; C10 to C11; Carbonyl Compounds. And the molecular formula of the chemical is C10H16Br2O4.
The characteristics of Hexanedioic acid,2,5-dibromo-, 1,6-diethyl ester are as followings: (1)ACD/LogP: 3.61; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 9; (6)Polar Surface Area: 52.6 Å2; (7)Index of Refraction: 1.503; (8)Molar Refractivity: 67.3 cm3; (9)Molar Volume: 227.6 cm3; (10)Polarizability: 26.68×10-24cm3; (11)Surface Tension: 41.6 dyne/cm; (12)Density: 1.581 g/cm3; (13)Flash Point: 158.6 °C; (14)Enthalpy of Vaporization: 58.2 kJ/mol; (15)Boiling Point: 338.6 °C at 760 mmHg; (16)Vapour Pressure: 9.69E-05 mmHg at 25°C.
Uses of Hexanedioic acid,2,5-dibromo-, 1,6-diethyl ester: It can be used to produce hexanedioic acid diethyl ester. This reaction will need reagent DMBI, and the menstruum tetrahydrofuran. The reaction time is 9 hours with heating, and the yield is about 93%.
You should be cautious while dealing with this chemical. It may cause burns, and irritates to eyes and respiratory system. Therefore, you had better take the following instructions: Wear suitable protective clothing; Take off immediately all contaminated clothing; After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer); In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: BrC(C(=O)OCC)CCC(Br)C(=O)OCC
(2)InChI: InChI=1/C10H16Br2O4/c1-3-15-9(13)7(11)5-6-8(12)10(14)16-4-2/h7-8H,3-6H2,1-2H3
(3)InChIKey: UBCNJHBDCUBIPB-UHFFFAOYAW