CAS No.126430-46-4,BENZYL 4-BROMOBUTANOATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	126430-46-4
Name:	BENZYL 4-BROMOBUTANOATE
Article Data:	17

Formula:	C₁₁H₁₃BrO₂
Molecular Weight:	257.127
Synonyms:	Benzyl 4-bromobutyrate;Benzyl 4-bromobutanoate;
Density:	1.364 g/cm³
Boiling Point:	314.3 °C at 760 mmHg
Flash Point:	143.9 °C
PSA:	26.30000
LogP:	2.90490

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Specification

The Butanoic acid,4-bromo-,phenylmethyl ester, with the CAS registry number of 126430-46-4, is also known as Benzyl 4-bromobutyrate. It belongs to the product categories of Acids & Esters; Bromine Compounds. The molecular formula of this chemical is C₁₁H₁₃BrO₂ and its molecular weight is 257.12. What's more, its systematic name is Benzyl 4-bromobutanoate.

Physical properties about Butanoic acid,4-bromo-,phenylmethyl ester are: (1)ACD/LogP: 3.22; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 6; (6)Polar Surface Area: 26.3 Å²; (7)Index of Refraction: 1.54; (8)Molar Refractivity: 59.2 cm³; (9)Molar Volume: 188.4 cm³; (10)Polarizability: 23.47×10^-24 cm³; (11)Surface Tension: 42.1 dyne/cm; (12)Density: 1.364 g/cm³; (13)Flash Point: 143.9 °C; (14)Enthalpy of Vaporization: 55.54 kJ/mol; (15)Boiling Point: 314.3 °C at 760 mmHg; (16)Vapour Pressure: 0.000471 mmHg at 25 °C.

Preparation of Butanoic acid,4-bromo-,phenylmethyl ester: this chemical is prepared by reaction of Phenylmethanol with 4-Bromo-butyric acid in the condition of heating. This reaction needs reagent p-TsOH hydrate and solvent Cyclohexane. The reaction time is 1 hour. The yield is about 78 %.

The Butanoic acid,4-bromo-,phenylmethyl ester can be obtained by Phenylmethanol and 4-Bromo-butyric acid.

Uses of Butanoic acid,4-bromo-,phenylmethyl ester: it is used to produce other chemicals. For example, it can react with 1H-[1,2,4]Triazole to produce 4-[1,2,4]Triazol-1-yl-butyric acid benzyl ester by heating. The reaction needs reagent K₂CO₃. Meanwhile, it needs solvent Acetone. The reaction time is 8 hours. The yield is about 88 %.

Butanoic acid,4-bromo-,phenylmethyl ester can be used to produce 4-[1,2,4]Triazol-1-yl-butyric acid benzyl ester.

You can still convert the following datas into molecular structure:
(1) SMILES: BrCCCC(=O)OCc1ccccc1
(2) InChI: InChI=1/C11H13BrO2/c12-8-4-7-11(13)14-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
(3) InChIKey: JJUJDJNFXYNOKI-UHFFFAOYAI