CAS 75294-50-7

1,1-Dimethylethyl 4-isocyanatobenzoate

Description:

1,1-Dimethylethyl 4-isocyanatobenzoate, also known by its CAS number 75294-50-7, is an organic compound characterized by the presence of both isocyanate and ester functional groups. This compound features a benzoate moiety, which is derived from benzoic acid, and isocyanate functionality, which is known for its reactivity, particularly in forming urethane linkages. The presence of the tert-butyl group (1,1-dimethylethyl) contributes to its steric bulk, influencing its reactivity and solubility properties. Typically, compounds with isocyanate groups are utilized in the synthesis of polyurethanes and other polymers, as well as in various chemical reactions due to their electrophilic nature. The compound may exhibit moderate toxicity, and appropriate safety measures should be taken when handling it, as isocyanates can be irritants and sensitizers. Its applications may extend to the fields of materials science, coatings, and pharmaceuticals, depending on its reactivity and compatibility with other chemical systems.

Formula: C₁₂H₁₃NO₃

InChI: InChI=1S/C12H13NO3/c1-12(2,3)16-11(15)9-4-6-10(7-5-9)13-8-14/h4-7H,1-3H3

InChI key: InChIKey=RVYPZXSBYFJLDZ-UHFFFAOYSA-N

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

Synonyms:

• 1,1-Dimethylethyl 4-isocyanatobenzoate
• Benzoic acid, 4-isocyanato-, 1,1-dimethylethyl ester

tert-Butyl 4-isocyanatobenzoate

CAS: 75294-50-7

Versatile small molecule scaffold

Formula: C₁₂H₁₃NO₃

Purity: Min. 95%

Molecular weight: 219.24 g/mol

Ref: 3D-ADA29450