2,6-Bis(2-methyl-2-propanyl)-4-nitrophenol

Basic Information

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CAS Number

728-40-5

Molecular Formula

C14H21NO3

Molecular Weight

251.32 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Melting Point

154-156 ºC

Boiling Point

307 ºC

Density

1.078

Flash Point

118 ºC

Refractive Index

1.5774 (estimate)

SMILES

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CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)[N+](=O)[O-]

InChI

InChI=1S/C14H21NO3/c1-13(2,3)10-7-9(15(17)18)8-11(12(10)16)14(4,5)6/h7-8,16H,1-6H3

InChIKey

FCGKUUOTWLWJHE-UHFFFAOYSA-N

LogP

4.41860

Complexity

285

Safety Information

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Hazard Class

Class 6.1(b) Class 6.1(b)

Synonyms & References

English

cid_69765
SY115531
MLS000755910
SMR000337938
2,6-Bis(1,1-dimethylethyl)-4-nitrophenol
UNII-R4V8VYQ7XL
CHEMBL224869
DTXSID4021559
Phenol, 2,6-di-tert-butyl-4-nitro-
AG-205/01424014
Phenol, 2,6-di-t-butyl-4-nitro-
InChI=1/C14H21NO3/c1-13(2,3)10-7-9(15(17)18)8-11(12(10)16)14(4,5)6/h7-8,16H,1-6H
NSC81682
Tox21_301750
BAY 28589
Phenol,2,6-bis(1,1-dimethylethyl)-4-nitro-
CS-0154932
WLN: 1X1&1&R BQ ENW CX1&1&1
NCIOpen2_004262
AI3-25569
AKOS005100920
NSC-81682
NS00121248
Bayer 28589
HMS2620M07
Q63441408
NCGC00255264-01
2,6-ditert-butyl-4-nitrophenol
NSC 81682
2,6-di(tert-butyl)-4-Nitrobenzenol, AldrichCPR
SCHEMBL17411458

MDL Number

MFCD00664710

FAQ

What are the physical and chemical properties of 2,6-Bis(2-methyl-2-propanyl)-4-nitrophenol (CAS: 728-40-5)?

2,6-Bis(2-methyl-2-propanyl)-4-nitrophenol (CAS: 728-40-5) is a crystalline solid with a molecular weight of approximately 274.18 g/mol. It has a low solubility in water but is more soluble in organic solvents like ethanol and acetone. This compound is known for its reactivity, particularly towards reduction and nitro group substitution reactions. It forms a deep red crystalline solid, and its melting point is around 75-77°C.

How is 2,6-Bis(2-methyl-2-propanyl)-4-nitrophenol (CAS: 728-40-5) typically synthesized?

2,6-Bis(2-methyl-2-propanyl)-4-nitrophenol is typically synthesized through the nitration of 2,6-bis(2-methylpropyl)phenol. This involves treating the phenol with a mixture of nitric acid and sulfuric acid under controlled conditions. The reaction is carried out in a fume hood due to the generation of toxic gases. The yield is around 70-80%, and mild conditions are used to improve selectivity and reduce by-products.

What industries use 2,6-Bis(2-methyl-2-propanyl)-4-nitrophenol (CAS: 728-40-5)?

2,6-Bis(2-methyl-2-propanyl)-4-nitrophenol (CAS: 728-40-5) is used in the pharmaceutical industry for the synthesis of certain drugs, particularly those that require nitro functionalities. It is also utilized in the polymer industry for the production of specialty plastics and elastomers. Due to its reactivity, it finds applications in the development of sensors and electronic materials, including organic semiconductors and photodiodes.

What precautions should be taken when handling 2,6-Bis(2-methyl-2-propanyl)-4-nitrophenol (CAS: 728-40-5)?

Handling 2,6-Bis(2-methyl-2-propanyl)-4-nitrophenol (CAS: 728-40-5) requires strict safety measures. It is recommended to wear proper personal protective equipment (PPE), including gloves and safety glasses. The compound should be handled in a well-ventilated area or a fume hood to prevent inhalation of toxic fumes. In case of a spill, it should be cleaned up immediately using absorbent materials, and the area should be thoroughly washed down. Always consult the Material Safety Data Sheet (MSDS) for detailed safety information.