2-Cyclohexen-1-one, 3-(phenylamino)-

Base Information

• Chemical Name: 2-Cyclohexen-1-one, 3-(phenylamino)-
• CAS No.: 24706-50-1
• Molecular Formula: C12H13 N O
• Molecular Weight: 187.241
• Hs Code.: 29214200
• NSC Number: 166087
• DSSTox Substance ID: DTXSID80179445
• Nikkaji Number: J765.001I
• Wikidata: Q83049988
• ChEMBL ID: CHEMBL4436677
• Mol file: 24706-50-1.mol

Synonyms:24706-50-1;2-Cyclohexen-1-one, 3-(phenylamino)-;3-anilinocyclohex-2-en-1-one;3-Anilino-2-cyclohexen-1-one;3-(Phenylamino)cyclohex-2-enone;3-(phenylamino)cyclohex-2-en-1-one;3-Anilinocyclohex-ene-1-one;3-(Phenylamino)-2-cyclohexen-1-one;3-(Phenylamino)cyclohex-2-ene-1-one;BRN 2103381;NSC166087;2-Cyclohexen-1-one,3-(phenylamino)-;3-Anilino-2-cyclohexenone;SCHEMBL2033213;3-Phenylamino-cyclohex-2-enone;CHEMBL4436677;DTXSID80179445;3-Phenylamino-2-cyclohexen-1-one;3-phenylamino-cyclohex-2-en-1-one;MFCD00082654;STL286878;AKOS003670408;MS-6622;NSC 166087;NSC-166087;LS-57590;CS-0316310;FT-0613868

Chemical Property of 2-Cyclohexen-1-one, 3-(phenylamino)-

Chemical Property:

• Appearance/Colour: yellow-green fine crystalline powder
• Vapor Pressure: 0.000238mmHg at 25°C
• Melting Point: 178-182 °C
• Boiling Point: 324.9°Cat760mmHg
• PKA: 0.38±0.20(Predicted)
• Flash Point: 135.6°C
• PSA: 29.10000
• Density: 1.176g/cm³
• LogP: 2.80840
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 187.099714038
• Heavy Atom Count: 14
• Complexity: 239

Purity/Quality:

99% ^*data from raw suppliers

3-(Phenylamino)cyclohex-2-enone ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-Cyclohexen-1-one, 3-(phenylamino)-

There total 6 articles about 2-Cyclohexen-1-one, 3-(phenylamino)- 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%

1,3-cylohexanedione (504-02-9) + aniline (62-53-3) → 3-phenylaminocyclohex-2-enone (24706-50-1)

Guidance literature:

With ytterbium trifluoromethanesulfonate; at 20 ℃; for 12h;

DOI:10.1016/j.tetlet.2007.02.064

Reference yield: 94.0%

1,3-cylohexanedione (504-02-9) → 3-phenylaminocyclohex-2-enone (24706-50-1)

Guidance literature:

With aniline;

Reference yield: 91.0%

cyclohexane-1,2-dione (765-87-7) + aniline (62-53-3) → 3-phenylaminocyclohex-2-enone (24706-50-1)

Guidance literature:

at 140 ℃; for 0.333333h;

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

upstream raw materials:

1,3-cylohexanedione

aniline

cyclohexane-1,2-dione

1,3-Cyclohexanedione

Downstream raw materials:

2-Dimethylaminomethyl-3-phenylamino-cyclohex-2-enone

3-<(phenyl)amino>-2-(N-ethoxycarbonyl-N'-benzoyl)hydrazinocyclohex-2-en-1-one

1,3-cylohexanedione

aniline

Refernces

• 1、 Szymor-Pietrzak, Damian,Khan, Muhammad N.,Pagès, Ana?s,Kumar, Ajay,Depner, Noah,Clive, Derrick L. J.. "Formation of 3-Aminophenols from Cyclohexane-1,3-diones". . p. 619 - 631. Retrieved 2020/12/23.
• 2、 Mousavi, Seyyed Rasul,Sereshti, Hassan,Rashidi Nodeh, Hamid,Foroumadi, Alireza. "A novel and reusable magnetic nanocatalyst developed based on graphene oxide incorporated strontium nanoparticles for the facial synthesis of β-enamino ketones under solvent-free conditions". . . Retrieved 2018/10/26.