2-Chloro-3-(4-methylanilino)naphthalene-1,4-dione

Base Information

• Chemical Name: 2-Chloro-3-(4-methylanilino)naphthalene-1,4-dione
• CAS No.: 62101-46-6
• Molecular Formula: C17H12ClNO2
• Molecular Weight: 297.741
• European Community (EC) Number: 666-045-9
• NSC Number: 102396
• DSSTox Substance ID: DTXSID90211163
• Nikkaji Number: J3.268.847K
• Wikidata: Q27214470
• ChEMBL ID: CHEMBL1382429
• Mol file: 62101-46-6.mol

Synonyms:62101-46-6;2-chloro-3-(4-methylanilino)naphthalene-1,4-dione;1,4-Naphthalenedione, 2-chloro-3-((4-methylphenyl)amino)-;NSC 102396;2-Chloro-3-(p-tolylamino)naphthalene-1,4-dione;2-chloro-3-(4-toluidino)-1,4-dihydronaphthalene-1,4-dione;1,4-Naphthalenedione, 2-chloro-3-[(4-methylphenyl)amino]-;NSC102396;NCIOpen2_007229;MLS000569583;SCHEMBL4868219;CHEMBL1382429;2-chloro-3-[(4-methylphenyl)amino]naphthalene-1,4-dione;DTXSID90211163;CHEBI:124458;RFTKKJMESXPXLC-UHFFFAOYSA-N;HMS2541C22;STL016604;AKOS001593196;NSC-102396;2-chloro-3-(4-toluidino)naphthoquinone;NCGC00245574-01;SMR000184798;2-chloro-3-[(4-methylphenyl)amino]naphthoquinone;2-chloro-3-(p-methylphenylamino)-1,4-naphthoquinone;3-chloro-2-(4-methylphenyl-amino)-1,4-naphthoquinone;Q27214470;2-CHLORO-3-[(4-METHYLPHENYL)AMINO]-1,4-DIHYDRONAPHTHALENE-1,4-DIONE

Chemical Property of 2-Chloro-3-(4-methylanilino)naphthalene-1,4-dione

Chemical Property:

• Vapor Pressure: 2.81E-07mmHg at 25°C
• Boiling Point: 420.5°Cat760mmHg
• Flash Point: 208.1°C
• Density: 1.36g/cm³
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 297.0556563
• Heavy Atom Count: 21
• Complexity: 477

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)NC2=C(C(=O)C3=CC=CC=C3C2=O)Cl

Technology Process of 2-Chloro-3-(4-methylanilino)naphthalene-1,4-dione

There total 13 articles about 2-Chloro-3-(4-methylanilino)naphthalene-1,4-dione 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%

2,3-Dichloro-1,4-naphthoquinone (117-80-6) + p-toluidine (106-49-0,12221-03-3) → TW-69 (62101-46-6)

Guidance literature:

With cerium(III) chloride heptahydrate; In ethanol; at 20 ℃;

DOI:10.3390/molecules24234316

Reference yield: 74.0%

2,3-Dichloro-1,4-naphthoquinone (117-80-6) + 1,4-bis(p-tolyl)-1,4-diaza-1,3-butadiene (24764-92-9) → TW-69 (62101-46-6)

Guidance literature:

In ethyl acetate; for 72h; Ambient temperature;

Reference yield: 55.0%

2,3-Dichloro-1,4-naphthoquinone (117-80-6) + 1-amino-3-methylbenzene (108-44-1) → TW-69 (62101-46-6)

Guidance literature:

With (cinnamylPdCl)₂; sodium dodecyl-sulfate; sodium hydroxide; In toluene; for 5h; Inert atmosphere;

DOI:10.1016/j.bmcl.2012.12.075

upstream raw materials:

2,3-Dichloro-1,4-naphthoquinone

ethanol

p-toluidine

acetic acid

Downstream raw materials:

2-(p-methylphenylimino)-3,3-dichloro-2,3-dihydro-1,4-naphthoquinone

TW-85

2-chloro-3-(2,6-dibromo-4-methylphenylamino)naphthalene-1,4-dione

2-(4-methyl-2-nitrophenylamino)-3-chloronaphthalene-1,4-dione