[1-[(Dimethylamino)methyl]cyclohexyl]methyl 4-nitrobenzoate

Base Information

• Chemical Name: [1-[(Dimethylamino)methyl]cyclohexyl]methyl 4-nitrobenzoate
• CAS No.: 39943-34-5
• Molecular Formula: C17H24 N2 O4
• Molecular Weight: 320.3835
• NSC Number: 171540
• DSSTox Substance ID: DTXSID30305732
• Wikidata: Q82052463
• Mol file: 39943-34-5.mol

Synonyms:NSC171540;39943-34-5;DTXSID30305732;NSC-171540

Chemical Property of [1-[(Dimethylamino)methyl]cyclohexyl]methyl 4-nitrobenzoate

Chemical Property:

• Vapor Pressure: 7.39E-08mmHg at 25°C
• Boiling Point: 437.6°C at 760 mmHg
• Flash Point: 218.4°C
• Density: 1.138g/cm³
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 320.17360725
• Heavy Atom Count: 23
• Complexity: 405

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN(C)CC1(CCCCC1)COC(=O)C2=CC=C(C=C2)[N+](=O)[O-]

Technology Process of [1-[(Dimethylamino)methyl]cyclohexyl]methyl 4-nitrobenzoate

There total 2 articles about [1-[(Dimethylamino)methyl]cyclohexyl]methyl 4-nitrobenzoate 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:

4-nitrobenzoic acid methyl ester (619-50-1) + 1-(N,N-dimethylaminomethyl)-1-(hydroxymethyl)cyclohexane (39943-40-3) → 4-nitro-benzoic acid-(1-dimethylaminomethyl-cyclohexylmethyl ester) (39943-34-5)

Guidance literature:

Multistep reaction; (i) NaH, benzene, (ii) /BRN= 1912198/;

DOI:10.1021/jm00280a001

Reference yield:

1-(N,N-dimethylaminomethyl)-1-(hydroxymethyl)cyclohexane (39943-40-3) + 4-nitro-benzoyl chloride (122-04-3) → 4-nitro-benzoic acid-(1-dimethylaminomethyl-cyclohexylmethyl ester) (39943-34-5)

Guidance literature:

With chloroform;

Reference yield:

4-nitro-benzoic acid-(1-dimethylaminomethyl-cyclohexylmethyl ester) (39943-34-5) → 4-amino-benzoic acid-(1-dimethylaminomethyl-cyclohexylmethyl ester) (39943-35-6)

Guidance literature:

With hydrogen; platinum(IV) oxide; In ethanol;

DOI:10.1021/jm00280a001

upstream raw materials:

1-(N,N-dimethylaminomethyl)-1-(hydroxymethyl)cyclohexane

4-nitro-benzoyl chloride

4-nitrobenzoic acid methyl ester

Downstream raw materials:

4-amino-benzoic acid-(1-dimethylaminomethyl-cyclohexylmethyl ester)

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