4-[(Phenylsulfonyl)methyl]aniline

Base Information

• Chemical Name: 4-[(Phenylsulfonyl)methyl]aniline
• CAS No.: 13640-67-0
• Molecular Formula: C₁₃H₁₃NO₂S
• Molecular Weight: 247.318
• DSSTox Substance ID: DTXSID501287604
• Nikkaji Number: J390.835F
• Mol file: 13640-67-0.mol

Synonyms:4-[(Phenylsulfonyl)methyl]aniline;13640-67-0;4-(benzenesulfonylmethyl)aniline;SCHEMBL4082470;DTXSID501287604;4-[(benzenesulfonyl)methyl]aniline;4-[(Phenylsulfonyl)methyl]benzenamine;AKOS005766800;TS-03401

Chemical Property of 4-[(Phenylsulfonyl)methyl]aniline

Chemical Property:

• Melting Point: 176 °C
• Boiling Point: 488.5±37.0 °C(Predicted)
• PKA: 4.12±0.10(Predicted)
• Density: 1.273±0.06 g/cm3(Predicted)
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 247.06669983
• Heavy Atom Count: 17
• Complexity: 320

Purity/Quality:

4-[(Phenylsulfonyl)methyl]aniline 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C(C=C1)S(=O)(=O)CC2=CC=C(C=C2)N

Technology Process of 4-[(Phenylsulfonyl)methyl]aniline

There total 10 articles about 4-[(Phenylsulfonyl)methyl]aniline 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:

p-nitrobenzyl phenyl sulfone (34063-53-1) → 4-benzenesulfonylmethyl-aniline (13640-67-0)

Guidance literature:

With water; iron; acetic acid; at 85 - 90 ℃;

Reference yield:

4-nitrobenzylphenyl sulfide (7703-38-0) → 4-benzenesulfonylmethyl-aniline (13640-67-0)

Guidance literature:

Multi-step reaction with 2 steps

1: chromic acid; acetic acid

2: iron; water; acetic acid / 85 - 90 °C

With water; chromic acid; iron; acetic acid;

Reference yield:

1-methyl-4-nitrobenzene (99-99-0) → 4-benzenesulfonylmethyl-aniline (13640-67-0)

Guidance literature:

Multi-step reaction with 4 steps

1: durch Bromierung

2: alcohol / 60 °C

3: chromic acid; acetic acid

4: iron; water; acetic acid / 85 - 90 °C

With ethanol; water; chromic acid; iron; acetic acid;

upstream raw materials:

p-nitrobenzyl phenyl sulfone

4-aminobenzenemethanol

Benzenesulfinic acid

formaldehyd

Downstream raw materials:

acetic acid-(4-benzenesulfonylmethyl-anilide)