CAS 111291-97-5

1,1-Dimethylethyl 4-ethynylbenzoate

Description:

1,1-Dimethylethyl 4-ethynylbenzoate, with the CAS number 111291-97-5, is an organic compound characterized by its ester functional group. It features a benzoate moiety, which is derived from benzoic acid, and is substituted with an ethynyl group at the para position relative to the ester linkage. The presence of the tert-butyl group (1,1-dimethylethyl) contributes to its steric bulk, influencing its reactivity and solubility properties. This compound is typically a colorless to pale yellow liquid or solid, depending on the temperature and purity. It is generally insoluble in water but soluble in organic solvents, making it useful in various organic synthesis applications. The ethynyl group can participate in further chemical reactions, such as cross-coupling reactions, making this compound valuable in the synthesis of more complex organic molecules. Safety data should be consulted for handling, as with all chemical substances, to ensure proper precautions are taken during use.

Formula: C₁₃H₁₄O₂

InChI: InChI=1S/C13H14O2/c1-5-10-6-8-11(9-7-10)12(14)15-13(2,3)4/h1,6-9H,2-4H3

InChI key: InChIKey=FWAUARVBLKIMRS-UHFFFAOYSA-N

SMILES: C(OC(C)(C)C)(=O)C1=CC=C(C#C)C=C1

Synonyms:

• 1,1-Dimethylethyl 4-ethynylbenzoate
• Benzoic Acid, 4-Ethynyl-, 1,1-Dimethylethyl Ester
• tert-Butyl 4-ethynylbenzoate

tert-Butyl 4-ethynylbenzoate

CAS: 111291-97-5

Formula: C₁₃H₁₄O₂

Purity: 97%

Color and Shape: Solid

Molecular weight: 202.2491

Ref: IN-DA007TBE

tert-Butyl 4-ethynylbenzoate

CAS: 111291-97-5

tert-Butyl 4-ethynylbenzoate

Purity: 99%

Molecular weight: 202.25g/mol

Ref: 54-OR74192

tert-Butyl 4-ethynylbenzoate

CAS: 111291-97-5

Formula: C₁₃H₁₄O₂

Purity: 97%

Color and Shape: Solid

Molecular weight: 202.253

Ref: 10-F242879