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| CAS No.: | 18991-98-5 |
|---|---|
| Name: | Butyl bromoacetate |
| Article Data: | 20 |
| Molecular Structure: | |
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| Formula: | C6H11BrO2 |
| Molecular Weight: | 195.056 |
| Synonyms: | butyl 2-bromoacetate;acetic acid, 2-bromo-, butyl ester;Acetic acid, bromo-, butyl ester; |
| EINECS: | 242-729-9 |
| Density: | 1.352g/cm3 |
| Boiling Point: | 192.7 °C at 760 mmHg |
| Flash Point: | 78.4 °C |
| PSA: | 26.30000 |
| LogP: | 1.72460 |
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Specification
The Butyl bromoacetate with the CAS number 18991-98-5 is also called Acetic acid, bromo-, butyl ester. The IUPAC name is butyl 2-bromoacetate. Its molecular formula is C6H11BrO2. The EINECS registry number is 242-729-9. This chemical is a kind of organics. It should be stored in dry and cool environment.
The properties of the Butyl bromoacetate are: (1)ACD/LogP: 2.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.43; (4)ACD/LogD (pH 7.4): 2.43; (5)ACD/BCF (pH 5.5): 41.55; (6)ACD/BCF (pH 7.4): 41.55; (7)ACD/KOC (pH 5.5): 501.38; (8)ACD/KOC (pH 7.4): 501.38; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 26.3Å2; (13)Index of Refraction: 1.457; (14)Molar Refractivity: 39.35 cm3; (15)Molar Volume: 144.2 cm3; (16)Polarizability: 15.6×10-24cm3; (17)Surface Tension: 33.7 dyne/cm; (18)Enthalpy of Vaporization: 42.89 kJ/mol; (19)Vapour Pressure: 0.483 mmHg at 25°C.
Uses: This chemical can react with 4,5-dihydro-thiazol-2-ylamine to prepare C9H17N2O2S+*Br-. This reaction needs reagent tetrahydrofuran at temperature of 20 °C. The reaction time is 3 days. The yield is 93%.
You can still convert the following datas into molecular structure:
(1)SMILES: BrCC(=O)OCCCC
(2)InChI: InChI=1/C6H11BrO2/c1-2-3-4-9-6(8)5-7/h2-5H2,1H3
(3)InChIKey: NMEGSGKCIWQRDB-UHFFFAOYAB