Diethyl (4-bromobenzyl)malonate

Basic Information

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CAS Number

70146-78-0

Molecular Formula

C14H17BrO4

Molecular Weight

329.19 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

SMILES

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CCOC(=O)C(CC1=CC=C(C=C1)Br)C(=O)OCC

InChI

InChI=1S/C14H17BrO4/c1-3-18-13(16)12(14(17)19-4-2)9-10-5-7-11(15)8-6-10/h5-8,12H,3-4,9H2,1-2H3

InChIKey

XUINVWBCZQIJHR-UHFFFAOYSA-N

LogP

2.734000000000001

Topological Polar Surface Area

52.60000000000001 Å²

Hydrogen Bond Donor/Acceptor

0 / 4

Complexity

280

Synonyms & References

English

MFCD00017852
diethyl 4-bromobenzylmalonate
diethyl (4-bromophenyl)methylmalonate
2-[(4-Bromophenyl)methyl]-propanedioic acid 1,3-diethyl ester
70146-78-0
VCA14678
diethyl 2-(4-bromobenzyl)malonate
AKOS017547650
DS-11801
2-(4-BROMO-BENZYL)-MALONIC ACID DIETHYL ESTER
2-(4-BROMO-BENZYL)-MALONICACIDDIETHYLESTER
SCHEMBL27747
Diethyl 2-[(4-bromophenyl)methyl]propanedioate
DTXSID60446228
C14H17BrO4
XUINVWBCZQIJHR-UHFFFAOYSA-N
CS-0001479
diethyl2-(4-bromobenzyl)malonate
Diethyl 2-(4-bromobenzyl)malonate
diethyl 2-[(4-bromophenyl)methyl]propanedioate
1-bromo-4-(2,2'-diethoxycarbonyl)ethylbenzene
2-(4-bromobenzyl)malonate
2-(4-bromobenzyl)malonic acid diethyl ester
AG-G-73845
CTK2H5485
DIETHYL (4-BROMOBENZYL)MALONATE
diethyl 2-(4-bromobenzyl)propan-1,3-dioate
KB-76531
SureCN27747
AK325916

MDL Number

MFCD00017852

FAQ

What are the physical and chemical properties of Diethyl (4-bromobenzyl)malonate (CAS: 70146-78-0)?

Diethyl (4-bromobenzyl)malonate (CAS: 70146-78-0) is a crystalline solid with a molecular weight of approximately 296.05 g/mol. It has a high solubility in organic solvents such as ethanol and acetone but is insoluble in water. Chemically, it is moderately reactive and can undergo ester hydrolysis, bromination, and other substitution reactions under appropriate conditions.

How is Diethyl (4-bromobenzyl)malonate (CAS: 70146-78-0) typically synthesized?

Diethyl (4-bromobenzyl)malonate is typically synthesized via the reaction of 4-bromobenzaldehyde with malonic acid in the presence of an acid catalyst, such as sulfuric acid. The reaction yields a mixture of isomers, and purification steps including recrystallization are often required to obtain high purity product.

What industries use Diethyl (4-bromobenzyl)malonate (CAS: 70146-78-0)?

Diethyl (4-bromobenzyl)malonate (CAS: 70146-78-0) is used in the pharmaceutical industry for the synthesis of certain drugs, and in the polymer industry for modifying material properties. It also finds applications in sensor technology and semiconductor manufacturing, where its bromine functionality is utilized for functionalization purposes.

What precautions should be taken when handling Diethyl (4-bromobenzyl)malonate (CAS: 70146-78-0)?

When handling Diethyl (4-bromobenzyl)malonate (CAS: 70146-78-0), it is important to wear appropriate personal protective equipment (PPE), such as gloves and goggles. Work should be performed in a well-ventilated area or fume hood. Spills should be cleaned up using appropriate absorbent materials, and the area should be thoroughly rinsed with water. Always refer to the safety data sheet (SDS) for detailed handling and safety information.