3-[(4-Chlorophenyl)amino]cyclohex-2-en-1-one

Base Information

• Chemical Name: 3-[(4-Chlorophenyl)amino]cyclohex-2-en-1-one
• CAS No.: 36646-75-0
• Molecular Formula: C12H12ClNO
• Molecular Weight: 221.686
• DSSTox Substance ID: DTXSID50372729
• Nikkaji Number: J572.379E
• Wikidata: Q82160586
• Pharos Ligand ID: H72XT5DHGA7X
• ChEMBL ID: CHEMBL4441570
• Mol file: 36646-75-0.mol

Synonyms:3-[(4-chlorophenyl)amino]cyclohex-2-en-1-one;36646-75-0;3-(4-chloroanilino)cyclohex-2-en-1-one;CHEMBL4441570;3-((4-CHLOROPHENYL)AMINO)CYCLOHEX-2-EN-1-ONE;3-((4-Chlorophenyl)amino)cyclohex-2-enone;DTXSID50372729;BDBM50515744;MFCD00129271;STK897884;AKOS004904172;MS-9985;1-(4-Chlorophenyl)amino-cyclohexen-3-one;3-(4-Chloro-phenylamino)-cyclohex-2-enone;CS-0320207

Chemical Property of 3-[(4-Chlorophenyl)amino]cyclohex-2-en-1-one

Chemical Property:

• Vapor Pressure: 3.58E-05mmHg at 25°C
• Boiling Point: 353.5oC at 760 mmHg
• Flash Point: 167.6oC
• PSA: 29.10000
• Density: 1.295g/cm3
• LogP: 3.46180
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 221.0607417
• Heavy Atom Count: 15
• Complexity: 267

Purity/Quality:

99% ^*data from raw suppliers

3-[(4-Chlorophenyl)amino]cyclohex-2-en-1-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1CC(=CC(=O)C1)NC2=CC=C(C=C2)Cl

Technology Process of 3-[(4-Chlorophenyl)amino]cyclohex-2-en-1-one

There total 2 articles about 3-[(4-Chlorophenyl)amino]cyclohex-2-en-1-one 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: 86.0%

4-chloro-aniline (106-47-8) + cyclohexane-1,2-dione (765-87-7) → 3-(4-choloroaniline)-2-cyclohexen-1-one (36646-75-0)

Guidance literature:

at 140 ℃; for 0.333333h;

DOI:10.1002/(SICI)1097-458X(199705)35:5<311::AID-OMR94>3.0.CO;2-M

Reference yield:

→ 3-(4-choloroaniline)-2-cyclohexen-1-one (36646-75-0)

Guidance literature:

Reference yield: 95.0%

1H-indene-1,3(2H)-dione (606-23-5) + 5-nitroisatin (611-09-6) + 3-(4-choloroaniline)-2-cyclohexen-1-one (36646-75-0) → 1'-(4-chlorophenyl)-8-nitro-6',7'-dihydrospiro[indeno[1,2-b]quinoline-10,3'-indole]-2',4',11(1'H,5H,5'H)-trione

Guidance literature:

With lanthanum(lll) triflate; at 20 ℃; for 0.116667h; Sonication;

DOI:10.1080/00397911.2016.1141427

upstream raw materials:

4-chloro-aniline

cyclohexane-1,2-dione

Downstream raw materials:

2-bromo-3-(4-chlorophenylamino)cyclohex-2-enone

2-Bromo-3-[(Z)-4-chloro-phenylimino]-cyclohex-1-enol

2-(4-Chloro-phenylamino)-6-oxo-cyclohex-1-enecarboxylic acid phenylamide

2'-amino-1'-(4-chlorophenyl)-2,5'-dioxo-5',6',7',8'-tetrahydro-1'H-spiro[indoline-3,4'-quinoline]-3'-carbonitrile

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