CAS No.7425-49-2,ETHYL 3-BROMOBUTYRATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	7425-49-2
Name:	ETHYL 3-BROMOBUTYRATE
Article Data:	11

Formula:	C₆H₁₁BrO₂
Molecular Weight:	195.056
Synonyms:	Butyricacid, 3-bromo-, ethyl ester (7CI,8CI);Ethyl 3-bromobutanoate;Ethyl3-bromobutyrate;NSC 8856;beta-Bromobutyric acid ethyl ester;
EINECS:	231-059-2
Density:	1.348 g/cm³
Boiling Point:	173 °C at 760 mmHg
Flash Point:	90.3 °C
PSA:	26.30000
LogP:	1.72300

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Specification

The systematic name of Butanoic acid,3-bromo-, ethyl ester is ethyl 3-bromobutanoate. With the CAS registry number 7425-49-2, it is also named as beta-Bromobutyric acid ethyl ester. In addition, its molecular formula is C₆H₁₁BrO₂ and molecular weight is 195.05.

The other characteristics of Butanoic acid,3-bromo-, ethyl ester can be summarized as: (1)EINECS: 231-059-2; (2)ACD/LogP: 2.03; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 2.03; (5)ACD/LogD (pH 7.4): 2.03; (6)ACD/BCF (pH 5.5): 20.68; (7)ACD/BCF (pH 7.4): 20.68; (8)ACD/KOC (pH 5.5): 304.26; (9)ACD/KOC (pH 7.4): 304.26; (10)#H bond acceptors: 2; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 4; (13)Polar Surface Area: 26.3 Å²; (14)Index of Refraction: 1.455; (15)Molar Refractivity: 39.31 cm³; (16)Molar Volume: 144.6 cm³; (17)Polarizability: 15.58×10^-24cm³; (18)Surface Tension: 32.4 dyne/cm; (19)Density: 1.348 g/cm³; (20)Flash Point: 90.3 °C; (21)Enthalpy of Vaporization: 40.94 kJ/mol; (22)Boiling Point: 173 °C at 760 mmHg; (23)Vapour Pressure: 1.29 mmHg at 25 °C.

Preparation of Butanoic acid,3-bromo-, ethyl ester: this chemical can be prepared by 3-hydroxy-butyric acid ethyl ester.

This reaction needs N,N'-carbonyldiimidazole, allyl bromide and acetonitrile by heating for 3 hours. The yield is 78 %.

Uses of Butanoic acid,3-bromo-, ethyl ester: it can react with 1H-benzotriazole to get 3-benzotriazol-2-yl-butyric acid ethyl ester and 3-benzotriazol-1-yl-butyric acid ethyl ester.

This reaction needs sodium and ethanol by heating. The yield is 48 %.

People can use the following data to convert to the molecule structure.
(1)SMILES: BrC(C)CC(=O)OCC
(2)InChI: InChI=1/C6H11BrO2/c1-3-9-6(8)4-5(2)7/h5H,3-4H2,1-2H3
(3)InChIKey: OPXQLUFLTHEZST-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C6H11BrO2/c1-3-9-6(8)4-5(2)7/h5H,3-4H2,1-2H3
(5)Std. InChIKey: OPXQLUFLTHEZST-UHFFFAOYSA-N