CAS 1000341-41-2: Methyl 3-(1,1-dimethylethyl)-5-fluorobenzoate

Description: Methyl 3-(1,1-dimethylethyl)-5-fluorobenzoate, identified by its CAS number 1000341-41-2, is an organic compound that belongs to the class of benzoates. It features a benzoate structure with a methyl ester functional group, which contributes to its solubility in organic solvents. The presence of a fluorine atom at the 5-position of the aromatic ring enhances its chemical reactivity and can influence its biological activity. The tert-butyl group (1,1-dimethylethyl) at the 3-position provides steric hindrance, which may affect the compound's interactions with other molecules. This compound is typically used in synthetic organic chemistry and may serve as an intermediate in the production of pharmaceuticals or agrochemicals. Its properties, such as boiling point, melting point, and specific reactivity, can vary based on environmental conditions and the presence of other functional groups. Safety data should be consulted for handling and storage, as with any chemical substance.

Formula: C₁₂H₁₅FO₂

InChI: InChI=1S/C12H15FO2/c1-12(2,3)9-5-8(11(14)15-4)6-10(13)7-9/h5-7H,1-4H3

InChI key: InChIKey=OFUXTLHJNZHDLM-UHFFFAOYSA-N

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

Synonyms:

• Benzoic acid, 3-(1,1-dimethylethyl)-5-fluoro-, methyl ester
• Methyl 3-(1,1-dimethylethyl)-5-fluorobenzoate

Benzoic acid, 3-(1,1-dimethylethyl)-5-fluoro-, methyl ester

CAS: 1000341-41-2

• Formula: C₁₂H₁₅FO₂
• Molecular weight: 210.2447