4-Iodo-3-methylaniline

Base Information

• Chemical Name: 4-Iodo-3-methylaniline
• CAS No.: 4949-69-3
• Molecular Formula: C7H8 I N
• Molecular Weight: 233.052
• Hs Code.: 29214200
• European Community (EC) Number: 687-753-4
• DSSTox Substance ID: DTXSID40370193
• Nikkaji Number: J1.842.648J
• Wikidata: Q82157485
• Mol file: 4949-69-3.mol

Synonyms:4-Iodo-3-methylaniline;4949-69-3;3-Methyl-4-iodoaniline;MFCD01569451;2-iodo 5-aminotoluene;4-iodo-3-methyl aniline;SCHEMBL789513;DTXSID40370193;UISBOJCPTKUBIC-UHFFFAOYSA-N;AKOS016000510;AS-57690;SY128823;CS-0153193;FT-0739737;EN300-18659;D70695;A871796

Chemical Property of 4-Iodo-3-methylaniline

Chemical Property:

• Melting Point: 50-55 °C
• Boiling Point: 273°C (rough estimate)
• PKA: 3.93±0.10(Predicted)
• PSA: 26.02000
• Density: 1.7004 (estimate)
• LogP: 2.76300
• Storage Temp.: Refrigerator (+4°C)
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 232.97015
• Heavy Atom Count: 9
• Complexity: 94.9

Purity/Quality:

97% ^*data from raw suppliers

4-Iodo-3-methylaniline ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 37/39-26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=CC(=C1)N)I

Technology Process of 4-Iodo-3-methylaniline

There total 7 articles about 4-Iodo-3-methylaniline 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: 99.0%

1-amino-3-methylbenzene (108-44-1) → 4-iodo-3-methylaniline (4949-69-3)

Guidance literature:

With tetramethylammonium dibromoiodate(I); at 20 ℃; for 0.0833333h;

DOI:10.1021/jo0264628

Reference yield: 89.0%

2-iodo-5-nitrotoluene (5326-38-5) → 4-iodo-3-methylaniline (4949-69-3)

Guidance literature:

With sodium tetrahydroborate; In water; at 20 ℃; for 1h; Catalytic behavior;

DOI:10.1039/c5ra02349a

Reference yield:

2-iodo-5-nitrotoluene (5326-38-5) → 4-iodo-3-methylaniline (4949-69-3) + 1-amino-3-methylbenzene (108-44-1)

Guidance literature:

With hydrogen; platinum on activated charcoal; In ethyl acetate; at 22 ℃; for 4h; under 760 Torr; Further Variations:; Reagents; Product distribution;

DOI:10.1055/s-2003-40878

upstream raw materials:

3-Methylacetanilide

2-iodo-5-nitrotoluene

2-iodo-5,5-dimethyl-2-nitro-cyclohexane-1,3-dione

1-amino-3-methylbenzene

Downstream raw materials:

2,4-diiodo-5-methyl-aniline

iodine

2-bromo-N-(4-iodo-3-methylphenyl)acetamide

3-methyl-4-(2-phenyl-1-ethynyl)aniline