CAS 455-13-0 4-Iodobenzotrifluoride - Materials / Alfa Chemistry

NAVIGATION

4-Iodobenzotrifluoride

PRICE INQUIRY

Catalog Number

ACM455130

CAS Number

455-13-0

Product Name

4-Iodobenzotrifluoride

Structure

Category

Liquid Crystal (LC) Building Blocks

IUPAC Name

1-iodo-4-(trifluoromethyl)benzene

Molecular Weight

272.01g/mol

Molecular Formula

C7H4F3I

Canonical SMILES

C1=CC(=CC=C1C(F)(F)F)I

InChI

InChI=1S/C7H4F3I/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H

InChI Key

SKGRFPGOGCHDPC-UHFFFAOYSA-N

Application

4-Iodobenzotrifluoride, a clear red to pink liquid with a distinct odor of halogenated benzene, serves crucial roles in various chemical reactions and industries due to its unique structure. This compound is integral as a substrate with an electron-deficient aromatic ring in the Mizoroki-Heck reaction with acrylic acid, resulting in the formation of 4-trifluoromethylcinnamic acid. Additionally, it participates in aminocarbonylation in DMF using phosphoryl chloride to produce N,N-dimethyl-(4-trifluoromethyl)benzamide. The presence of a fluorine atom endows it with special reactivity, making it a valuable intermediate in the synthesis of pesticides and pharmaceuticals. Specifically, it is pivotal in manufacturing fipronil, an insecticide, and is used in synthesizing diphenyl ether-based fluorine herbicides, demonstrating its significance in advancing agricultural and medical chemistry.

Complexity

124

Covalently-Bonded Unit Count

EC Number

207-234-4

Exact Mass

271.93098g/mol

Formal Charge

Hazard Statements

H319

Heavy Atom Count

Monoisotopic Mass