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1-Bromoethyl acetate

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Name

1-Bromoethyl acetate

EINECS
CAS No. 40258-78-4 Density 1.496 g/cm3
Solubility Melting Point
Formula C4H7BrO2 Boiling Point 141.555 °C at 760 mmHg
Molecular Weight 167.0 Flash Point 68.548 °C
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 40258-78-4 (1-Bromoethyl acetate) Hazard Symbols
Synonyms

Ethanol,1-bromo-, acetate (6CI,7CI,9CI);1-Acetoxyethylbromide;a-Bromoethyl acetate;

 

1-Bromoethyl acetate Specification

The CAS register number of 1-Bromoethyl acetate is 40258-78-4. It also can be called as Ethanol, 1-bromo-,1-acetate and the systematic name about this chemical is Ethanol, 1-bromo-,1-acetate. The molecular formula about this chemical is C4H7BrO2 and the molecular weight is 167.00.

Physical properties about 1-Bromoethyl acetate are: (1)ACD/LogP: 1.17; (2)ACD/LogD (pH 5.5): 1; (3)ACD/LogD (pH 7.4): 1; (4)ACD/BCF (pH 5.5): 5; (5)ACD/BCF (pH 7.4): 5; (6)ACD/KOC (pH 5.5): 110; (7)ACD/KOC (pH 7.4): 110; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 26.3Å2; (11)Index of Refraction: 1.451; (12)Molar Refractivity: 30.046 cm3; (13)Molar Volume: 111.603 cm3; (14)Polarizability: 11.911x10-24cm3; (15)Surface Tension: 32.053 dyne/cm; (16)Enthalpy of Vaporization: 37.874 kJ/mol; (17)Boiling Point: 141.555 °C at 760 mmHg; (18)Vapour Pressure: 5.824 mmHg at 25°C.

Uses of 1-Bromoethyl acetate: it can be used to produce Essigsaeure-(2,4,6,8-cyclononatetraenyl)methylester with Lithium-cyclononatetraenid at temperature of -20 ℃. This reaction will need solvent tetrahydrofuran with reaction time of 2 hours. The yield is about 61%.

You can still convert the following datas into molecular structure:
(1)SMILES: BrC(OC(=O)C)C
(2)InChI: InChI=1/C4H7BrO2/c1-3(5)7-4(2)6/h3H,1-2H3
(3)InChIKey: IIASCQBFNHWZBE-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C4H7BrO2/c1-3(5)7-4(2)6/h3H,1-2H3
(5)Std. InChIKey: IIASCQBFNHWZBE-UHFFFAOYSA-N

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