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2-Bromobutyric Acid Methyl Ester CAS No.:3196-15-4

2-Bromobutyric Acid Methyl Ester CAS No.:3196-15-4

Methyl 2-bromobutyrate Specification The IUPAC name of this chemical is methyl 2-bromobutanoate. With the CAS registry number 3196-15-4, it is also named as Butanoic acid, 2-bromo-, methyl ester. The product's categories are 500 series drinking water methods; EPA; method 552; C2 to C5;...

Name

Methyl 2-bromobutyrate

EINECS

221-699-0

CAS No.

3196-15-4

Density

1.413 g/cm3

Solubility


Melting Point


Formula

C5H9BrO2

Boiling Point

171 °C at 760 mmHg

Molecular Weight

181.03

Flash Point

58.4 °C

Transport Information

UN 3265 8/PG 3

Appearance

clear slightly yellow liquid

Safety

26-36/37/39-45-24-16-9

Risk Codes

34-38-11

Molecular Structure

1.jpg

Hazard Symbols

2(002).jpgC, 


3(001).jpgXi, 


2(001).jpgF

Synonyms

Butyricacid, 2-bromo-, methyl ester (7CI,8CI);(dl)-(Methyl 2-bromobutyrate);2-Bromobutyric acid methyl ester;Methyl 2-bromobutanoate;Methyl a-bromobutyrate;NSC 21974;a-Bromobutanoic acid methyl ester;




Methyl 2-bromobutyrate Specification

The IUPAC name of this chemical is methyl 2-bromobutanoate. With the CAS registry number 3196-15-4, it is also named as Butanoic acid, 2-bromo-, methyl ester. The product's categories are 500 series drinking water methods; EPA; method 552; C2 to C5; carbonyl compounds; esters. It is clear slightly yellow liquid which is used as intermediate of pesticide and medicine.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.72; (4)ACD/LogD (pH 7.4): 1.72; (5)ACD/BCF (pH 5.5): 11.88; (6)ACD/BCF (pH 7.4): 11.88; (7)ACD/KOC (pH 5.5): 204.66; (8)ACD/KOC (pH 7.4): 204.66; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.453; (13)Molar Refractivity: 34.67 cm3; (14)Molar Volume: 128.1 cm3; (15)Polarizability: 13.74 10-24cm3; (16)Surface Tension: 32.2 dyne/cm; (17)Enthalpy of Vaporization: 40.74 kJ/mol; (18)Vapour Pressure: 1.43 mmHg at 25°C; (19)Rotatable Bond Count: 3; (20)Exact Mass: 179.978592; (21)MonoIsotopic Mass: 179.978592; (22)Topological Polar Surface Area: 26.3; (23)Heavy Atom Count: 8.

Uses of Methyl 2-bromobutyrate: 1. It reacts with piperidine to get 1-(1-methoxycarbonyl propyl)piperidine. This reaction needs solvent diethyl ether at ambient temperature. The reaction time is 48 hours. The yield is 87 %.

2. It also can react with benzenethiol to get 2-phenylsulfanyl-butyric acid methyl ester. This reaction needs reagent 1,8-diazabicyclo<5.4.0>undec-7-ene at temperature of 23 °C. The reaction time is 20 hours. The yield is 98%.


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

It is highly flammable, so people should keep it away from sources of ignition and keep the container in a well-ventilated place. And it can cause burns and is irritating to skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) 

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

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

2. InChI: InChI=1/C5H9BrO2/c1-3-4(6)5(7)8-2/h4H,3H2,1-2H3.


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