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| CAS No.: | 5445-29-4 |
|---|---|
| Name: | ETHYL 2-BROMOOCTANOATE |
| Article Data: | 13 |
| Molecular Structure: | |
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| Formula: | C10H19BrO2 |
| Molecular Weight: | 251.164 |
| Synonyms: | Ethyl2-bromooctanoate;Ethyl a-bromocaprylate;NSC 21989;a-Bromocaprylic acid ethyl ester; |
| EINECS: | 226-647-0 |
| Density: | 1.192 g/cm3 |
| Boiling Point: | 243.1 °C at 760 mmHg |
| Flash Point: | 112.1 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 26.30000 |
| LogP: | 3.28340 |
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Specification
The cas register number of Ethyl 2-bromooctanoate is 5445-29-4. It also can be called as Octanoic acid,2-bromo-, ethyl ester and the IUPAC Name about this chemical is ethyl 2-bromooctanoate.
Physical properties about Ethyl 2-bromooctanoate are: (1)ACD/LogP: 4.37; (2)ACD/LogD (pH 5.5): 4.37; (3)ACD/LogD (pH 7.4): 4.37; (4)ACD/BCF (pH 5.5): 1241.76; (5)ACD/BCF (pH 7.4): 1241.76; (6)ACD/KOC (pH 5.5): 5705.72; (7)ACD/KOC (pH 7.4): 5705.72; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 8; (10)Polar Surface Area: 26.3 Å2; (11)Index of Refraction: 1.461; (12)Molar Refractivity: 57.84 cm3; (13)Molar Volume: 210.6 cm3; (14)Polarizability: 22.93x10-24cm3; (15)Surface Tension: 32.8 dyne/cm; (16)Enthalpy of Vaporization: 48.01 kJ/mol; (17)Vapour Pressure: 0.0327 mmHg at 25°C.
Preparation: this chemical can be prepared by ethanol and 1-chloro-1-(phenylthio)-1-octene. This reaction will need reagent bromine. The reaction time is 2 hour(s) with reaction temperature of -45 °C. The yield is about 48%.
Uses of Ethyl 2-bromooctanoate: it can be used to produce Ethyl-b-carethoxy-a-hexyl-levulinat with acetoacetic acid ethyl ester. It will need reagent Na and solvent ethanol.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: BrC(C(=O)OCC)CCCCCC
(2)InChI: InChI=1/C10H19BrO2/c1-3-5-6-7-8-9(11)10(12)13-4-2/h9H,3-8H2,1-2H3
(3)InChIKey: JIQJOKSCSVMZAN-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C10H19BrO2/c1-3-5-6-7-8-9(11)10(12)13-4-2/h9H,3-8H2,1-2H3
(5)Std. InChIKey: JIQJOKSCSVMZAN-UHFFFAOYSA-N