5-(tert-Butyl)-1H-indole

Basic Information

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CAS Number

92462-70-9

Molecular Formula

C12H15N

Molecular Weight

173.26 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Basic Physical Properties

SMILES

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CC(C)(C)C1=CC2=C(C=C1)NC=C2

InChI

InChI=1S/C12H15N/c1-12(2,3)10-4-5-11-9(8-10)6-7-13-11/h4-8,13H,1-3H3

InChIKey

QXJXPMHKYYMECP-UHFFFAOYSA-N

LogP

3.4654000000000016

Topological Polar Surface Area

15.79 Å²

Hydrogen Bond Donor/Acceptor

1 / 1

Complexity

180

Synonyms & References

English

5-(tert-Butyl)-1H-indole
5-(1,1-Dimethylethyl)-1H-indole (ACI)
5-tert-Butylindole
5-tert-butylindole
92462-70-9
QXJXPMHKYYMECP-UHFFFAOYSA-N
BS-50790
CS-0147121
5-tert-Butyl-1H-indole
MFCD20668007
AKOS022794459
SCHEMBL762037

MDL Number

MFCD20668007

FAQ

What are the physical and chemical properties of 5-(tert-Butyl)-1H-indole (CAS: 92462-70-9)?

5-(tert-Butyl)-1H-indole (CAS: 92462-70-9) is a crystalline compound with a molecular weight of approximately 158.25 g/mol. Its solubility in water is low, but it is soluble in organic solvents like ethanol and acetone. Chemically, it is relatively stable but can react with strong acids and bases. It is often used as a starting material for organic synthesis due to its reactive heterocyclic structure.

How is 5-(tert-Butyl)-1H-indole (CAS: 92462-70-9) typically synthesized?

5-(tert-Butyl)-1H-indole can be synthesized via the indole synthesis route, where tert-butyl chloride is coupled with indole under basic conditions. Other methods include the Stille coupling reaction involving palladium catalysis. The yield is generally good, and the reaction is selective, making it a popular choice for organic chemists.

What industries use 5-(tert-Butyl)-1H-indole (CAS: 92462-70-9)?

5-(tert-Butyl)-1H-indole (CAS: 92462-70-9) is primarily used in the pharmaceutical and polymer industries. It serves as a precursor in the synthesis of various bioactive compounds and can be used in the development of materials with specific properties, such as conductive polymers and sensors. It is also studied for its potential in semiconductor applications.

What precautions should be taken when handling 5-(tert-Butyl)-1H-indole (CAS: 92462-70-9)?

When handling 5-(tert-Butyl)-1H-indole (CAS: 92462-70-9), always wear appropriate personal protective equipment (PPE), including gloves and safety glasses. Work in a well-ventilated area or a fume hood to minimize inhalation risk. Follow safety data sheet (SDS) guidelines for proper storage and disposal. Avoid contact with skin and eyes, and seek medical attention if exposed. Ensure proper spill containment and disposal in accordance with local regulations.