529036

3-Iodobenzonitrile

98%

• Linear Formula: IC₆H₄CN
• CAS Number: 69113-59-3
• Molecular Weight: 229.02
• MDL number: MFCD00079762
• UNSPSC Code: 12352100
• PubChem Substance ID: 24877638
• NACRES: NA.22

Properties

• Quality Level: 100
• Assay: 98%
• mp: 40-43 °C (lit.)
• functional group: iodo; nitrile
• SMILES string: Ic1cccc(c1)C#N
• InChI: 1S/C7H4IN/c8-7-3-1-2-6(4-7)5-9/h1-4H
• InChI key: BGARPMGQRREXLN-UHFFFAOYSA-N

Description

General description

3-Iodobenzonitrile is a halogenated aromatic nitrile. Its standard (ρ° = 0.1MPa) molar enthalpy of formation was determined by combustion calorimetry.

Application

3-Iodobenzonitrile may be used as a starting reagent in the synthesis of tetrachloroisophthalo-[¹⁴C]-nitrile (TCIN). It may also be used in the preparation of:

• 1-(3-iodophenyl)-3-{2-[4-(trifluoromethyl)-1-piperidinyl]ethyl}-2-imidazolidinone
• piperidine derivative
• chiral amino acid anilide

Safety Information

• Storage Class Code: 11 - Combustible Solids
• WGK: WGK 3
• Flash Point(F): 230.0 °F - closed cup
• Flash Point(C): 110 °C - closed cup
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves