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DL-Ethyl 2-bromobutyrate CAS No.:533-68-6

DL-Ethyl 2-bromobutyrate CAS No.:533-68-6

DL-Ethyl 2-bromobutyrate Specification The IUPAC name of DL-Ethyl 2-bromobutyrate is ethyl 2-bromobutanoate. With the CAS registry number 533-68-6, it is also named as Butanoic acid, 2-bromo-, ethyl ester. The product's categories are aromatic halides (substituted); acid based bromo...

Name

DL-Ethyl 2-bromobutyrate

EINECS

208-574-6

CAS No.

533-68-6

Density

1.348 g/cm3

Solubility


Melting Point

-4°C

Formula

C6H11BrO2

Boiling Point

179.4 °C at 760 mmHg

Molecular Weight

195.05

Flash Point

69.5 °C

Transport Information

UN 1993 3/PG 3

Appearance

clear colorless to yellow liquid

Safety

26-39-24/25-23

Risk Codes

22-37/38-41-36/37/38

Molecular Structure

1.jpg

Hazard Symbols

5(001).jpgXn, 3(001).jpgXi

Synonyms

Ethyl 2-bromobutyrate;Butanoic acid, 2-bromo-, ethyl ester;2-ethyl bromobutyrate;Ethyl 2-bromobutanoate;Butyric acid, 2-bromo-, ethyl ester;2-Bromobutanoic acid ethyl ester;Ethyl 2-Bromo butyrate;α-bromo-butanoic acid ethyl ester;Ethyl-2-Bromo butyrate;




DL-Ethyl 2-bromobutyrate Specification

The IUPAC name of DL-Ethyl 2-bromobutyrate is ethyl 2-bromobutanoate. With the CAS registry number 533-68-6, it is also named as Butanoic acid, 2-bromo-, ethyl ester. The product's categories are aromatic halides (substituted); acid based bromo compounds; carbonyl compounds; esters. It is clear colorless to yellow liquid which is sensitive to light. In addition, it is stable under normal temperatures and pressures. And it is incompatibilities with strong oxidizing agents, strong oxidizing agents, reducing agents, acids, bases.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.25; (4)ACD/LogD (pH 7.4): 2.25; (5)ACD/BCF (pH 5.5): 30.11; (6)ACD/BCF (pH 7.4): 30.11; (7)ACD/KOC (pH 5.5): 398.19; (8)ACD/KOC (pH 7.4): 398.19; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.455; (13)Molar Refractivity: 39.31 cm3; (14)Molar Volume: 144.6 cm3; (15)Polarizability: 15.58×10-24 cm3; (16)Surface Tension: 32.4 dyne/cm; (17)Enthalpy of Vaporization: 41.57 kJ/mol; (18)Vapour Pressure: 0.944 mmHg at 25°C; (19)Rotatable Bond Count: 4; (20)Exact Mass: 193.994242; (21)MonoIsotopic Mass: 193.994242; (22)Topological Polar Surface Area: 26.3; (23)Heavy Atom Count: 9.

Uses of DL-Ethyl 2-bromobutyrate: It can be used as intermediates of pesticide and pharmaceutical. And it reacts with cyclohexanone to get 2-(1-hydroxy-cyclohexyl)-butyric acid ethyl ester. This reaction which is Reformatzky reaction needs reagent Zn and I2 and solvent 1,2-dimethoxy-ethane at temperature of 100 - 105 °C. The reaction time is 1 hours. The yield is 44.8%.


When you are using this chemical, please be cautious about it as the following:

It is harmful if swallowed. And it is irritating to eyes, respiratory system and skin, so people should not breathe vapour. In addition, people should avoid contact with skin and eyes due to it may cause serious damage to the eyes. If you want to contact this product, you must wear eye / face protection.

People can use the following data to convert to the molecule structure.

1. SMILES: BrC(C(=O)OCC)CC;

2. InChI: InChI=1/C6H11BrO2/c1-3-5(7)6(8)9-4-2/h5H,3-4H2,1-2H3


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