Tert-butyl 4-bromo-2-methylbenzoate

Basic Information

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CAS Number

445003-37-2

Molecular Formula

C12H15BrO2

Molecular Weight

271.15 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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CC1=C(C=CC(=C1)Br)C(=O)OC(C)(C)C

InChI

InChI=1S/C12H15BrO2/c1-8-7-9(13)5-6-10(8)11(14)15-12(2,3)4/h5-7H,1-4H3

InChIKey

KKSOKTQAWHCIMG-UHFFFAOYSA-N

LogP

3.7128200000000025

Topological Polar Surface Area

26.3 Å²

Hydrogen Bond Donor/Acceptor

0 / 2

Complexity

232

Synonyms & References

English

TERT-BUTYL 4-BROMO-2-METHYLBENZOATE
TERT-BUTYL4-BROMO-2-METHYLBENZOATE
tert.-butyl 4-bromo-2-methyl-benzoate
SY125721
DB-087156
4-Bromo-2-methylbenzoic acid tert-butyl ester
tert.butyl 4-bromo-2-methyl-benzoate
MFCD08703427
445003-37-2
DTXSID90700587
KKSOKTQAWHCIMG-UHFFFAOYSA-N
VSA00337
4-bromo-2-methyl-benzoic acid tert-butyl ester
CS-0038319
A872524
W11660
AS-62339
tert-butyl 4-bromo-2-methyl-benzoate
SCHEMBL277358
A1-07771
AKOS013211239
EN300-304791

MDL Number

MFCD08703427

FAQ

What are the physical and chemical properties of Tert-butyl 4-bromo-2-methylbenzoate (CAS: 445003-37-2)?

Tert-butyl 4-bromo-2-methylbenzoate is a crystalline compound with a molecular weight of approximately 296.13 g/mol. It has a low solubility in water but is more soluble in organic solvents such as ethanol and acetone. The compound is moderately reactive and can undergo substitution reactions, particularly with nucleophiles. It can be stored at room temperature but should be protected from moisture and light.

How is Tert-butyl 4-bromo-2-methylbenzoate (CAS: 445003-37-2) typically synthesized?

Tert-butyl 4-bromo-2-methylbenzoate is typically synthesized through a bromination reaction of 2-methylbenzoic acid with tert-butyl chloride in the presence of a base like sodium hydroxide. The reaction is carried out in an organic solvent such as acetonitrile. The product is isolated by filtration and recrystallization, yielding a high purity compound with a yield of approximately 80-85%.

What industries use Tert-butyl 4-bromo-2-methylbenzoate (CAS: 445003-37-2)?

Tert-butyl 4-bromo-2-methylbenzoate is used in the pharmaceutical industry as an intermediate in the synthesis of various drugs. It is also applied in the polymer industry for the modification of polymer properties. Additionally, it has potential uses in the manufacturing of sensors and semiconductors, although its application in these areas is less common compared to the pharmaceutical and polymer industries.

What precautions should be taken when handling Tert-butyl 4-bromo-2-methylbenzoate (CAS: 445003-37-2)?

When handling Tert-butyl 4-bromo-2-methylbenzoate, it is important to wear appropriate personal protective equipment (PPE) including gloves, safety goggles, and a lab coat. The compound should be handled in a well-ventilated area or a fume hood to avoid inhalation of fumes. Spills should be cleaned up using appropriate absorbents, and the area should be thoroughly rinsed with water. Always refer to the Safety Data Sheet (SDS) for detailed handling instructions and emergency procedures.