3-Iodobenzylamine

Base Information

• Chemical Name: 3-Iodobenzylamine
• CAS No.: 696-40-2
• Molecular Formula: C7H8IN
• Molecular Weight: 233.052
• Hs Code.: 29214990
• European Community (EC) Number: 625-616-2
• NSC Number: 96895
• UNII: 22ZQU8JR7C
• DSSTox Substance ID: DTXSID80219870
• Nikkaji Number: J215.806J
• Wikidata: Q72483444
• ChEMBL ID: CHEMBL39635
• Mol file: 696-40-2.mol

Synonyms:3-iodobenzylamine;meta-iodobenzylamine

Chemical Property of 3-Iodobenzylamine

Chemical Property:

• Appearance/Colour: clear light yellow liquid
• Melting Point: 248-249 °C(Solv: N,N-dimethylformamide (68-12-2))
• Refractive Index: 1.638-1.64
• Boiling Point: 132 °C (8 mmHg)
• PKA: 8.79±0.10(Predicted)
• Flash Point: 113 °C
• PSA: 26.02000
• Density: 1.748 g/cm³
• LogP: 2.45020
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• Sensitive.: Air & Light Sensitive
• Water Solubility.: Difficult to mix in water.
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 232.97015
• Heavy Atom Count: 9
• Complexity: 85

Purity/Quality:

98%,99%, ^*data from raw suppliers

3-Iodobenzylamine ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 36/37/38-42/43-63
• Safety Statements: 23-26-36/37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)I)CN
• Uses: It is a pharmaceutical intermediate.

Technology Process of 3-Iodobenzylamine

There total 8 articles about 3-Iodobenzylamine which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 95.0%

3-iodobenzonitrile (69113-59-3) → 3-iodobenzylamine (696-40-2)

Guidance literature:

With lithium borohydride; diisopropopylaminoborane; In tetrahydrofuran; at 25 ℃; for 5h;

DOI:10.1021/jo8023329

Reference yield: 63.0%

m-Iodobenzyl bromide (49617-83-6) → 3-iodobenzylamine (696-40-2)

Guidance literature:

With sodium hexamethyldisilazane; 1,1,1,3,3,3-hexamethyl-disilazane; at 20 ℃; for 72h;

DOI:10.1039/b812001c

Reference yield:

tris[2-perfluorohexylethyl]tin-3-benzylamine → 3-iodobenzylamine (696-40-2)

Guidance literature:

With iodine; In methanol; acetonitrile; for 16h;

upstream raw materials:

N-(3-iodobenzyl)phthalimide

3-Iodotoluene

m-Iodobenzyl bromide

3-iodobenzonitrile

Downstream raw materials:

(3-Iodo-benzyl)-dimethyl-amine; hydrochloride

Refernces

• 1、 Nabid, Mohammad Reza,Bide, Yasamin,Niknezhad, Mahvash. "Fe3O4-SiO2-P4VP pH-sensitive microgel for immobilization of nickel nanoparticles: An efficient heterogeneous catalyst for nitrile reduction in water". . p. 538 - 546. Retrieved 2014/03/21.
• 2、 Haddenham, Dustin,Pasumansky, Lubov,DeSoto, Jamie,Eagon, Scott,Singaram, Bakthan. "Reductions of aliphatic and aromatic nitriles to primary amines with diisopropylaminoborane". supporting information; experimental part. p. 1964 - 1970. Retrieved 2009/07/01.