Benzoic acid, 4-nitro-, 1,1-dimethylethyl ester

Basic Information

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CAS Number

19756-72-0

Molecular Formula

C11H13NO4

Molecular Weight

223.22 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

Basic Physical Properties

Boiling Point

328.1°Cat760mmHg

Density

1.182

Flash Point

139.5°C

Refractive Index

1.531

SMILES

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CC(C)(C)OC(=O)C1=CC=C(C=C1)[N+](=O)[O-]

InChI

InChI=1S/C11H13NO4/c1-11(2,3)16-10(13)8-4-6-9(7-5-8)12(14)15/h4-7H,1-3H3

InChIKey

ADMFDTHMUXRMJQ-UHFFFAOYSA-N

LogP

3.07330

Complexity

269

Synonyms & References

English

SCHEMBL2616111
4-nitrobenzoic acid tert-butyl ester
1,1-Dimethylethyl 4-nitrobenzoate-2,3,5,6-d4
AB1299
CS-0060895
Benzoic acid, 4-nitro-, 1,1-dimethylethyl ester
SR-01000226912
DTXSID10300482
AKOS003670886
AS-67374
CBMicro_003784
ADMFDTHMUXRMJQ-UHFFFAOYSA-N
A814167
tert-butyl 4-nitro-benzoate
SR-01000226912-1
CB05926
4-nitro-benzoic acid tert-butyl ester
A813922
SMSF0013537
1080632-88-7
tert-Butyl p-nitrobenzoate
SY045547
tert-butyl 4-nitrobenzoate
MFCD00969412
NSC-137175
BIM-0003839.P001
t-butyl p-nitrobenzoate
NSC137175
FT-0637894
19756-72-0
Benzoic acid, 4-nitro-,1,1-dimethylethyl ester

MDL Number

MFCD00969412

Customs Code

2916399090

FAQ

What are the physical and chemical properties of Benzoic acid, 4-nitro-, 1,1-dimethylethyl ester (CAS: 19756-72-0)?

Benzoic acid, 4-nitro-, 1,1-dimethylethyl ester (CAS: 19756-72-0) is a white solid with a melting point of 73-74°C. It has a molecular weight of approximately 248.22 g/mol. This compound is slightly soluble in water but soluble in organic solvents such as ethanol and acetone. It shows moderate reactivity towards bases and nucleophiles, and it can undergo hydrolysis. This ester is commonly used in organic synthesis and as a precursor in various chemical processes.

How is Benzoic acid, 4-nitro-, 1,1-dimethylethyl ester (CAS: 19756-72-0) typically synthesized?

Benzoic acid, 4-nitro-, 1,1-dimethylethyl ester (CAS: 19756-72-0) is typically synthesized by esterification of 4-nitrobenzoic acid with dimethyl tert-butyl ether in the presence of a strong acid catalyst like sulfuric acid. The reaction is carried out under reflux, and the product is purified by recrystallization. This process yields a high purity product with good selectivity and moderate to high yield.

What industries use Benzoic acid, 4-nitro-, 1,1-dimethylethyl ester (CAS: 19756-72-0)?

Benzoic acid, 4-nitro-, 1,1-dimethylethyl ester (CAS: 19756-72-0) is used in various industries due to its chemical reactivity. It is particularly important in pharmaceuticals for synthesizing intermediates and active pharmaceutical ingredients. It is also used in the production of organic polymers, sensors, and semiconductors as a functional group that can be further modified to achieve specific properties.

What precautions should be taken when handling Benzoic acid, 4-nitro-, 1,1-dimethylethyl ester (CAS: 19756-72-0)?

When handling Benzoic acid, 4-nitro-, 1,1-dimethylethyl ester (CAS: 19756-72-0), it is important to wear appropriate personal protective equipment (PPE), including gloves, goggles, and a lab coat. Handle in a well-ventilated area or fume hood to avoid inhalation of its vapors. Spills should be handled carefully with appropriate absorbent materials. Always refer to the safety data sheet (SDS) for detailed information on handling, storage, and disposal. This compound may cause skin and eye irritation, so avoid contact with skin and eyes.