3-Morpholin-4-ylbenzonitrile

Base Information

• Chemical Name: 3-Morpholin-4-ylbenzonitrile
• CAS No.: 204078-31-9
• Molecular Formula: C11H12 N2 O
• Molecular Weight: 188.229
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID70427629
• Nikkaji Number: J1.042.136E
• Wikidata: Q82240287
• Mol file: 204078-31-9.mol

Synonyms:3-morpholin-4-ylbenzonitrile;204078-31-9;3-Morpholinobenzonitrile;3-(Morpholin-4-yl)benzonitrile;Benzonitrile, 3-(4-morpholinyl)-;3-(4-MORPHOLINYL)BENZONITRILE;SCHEMBL3783100;AMY4757;DTXSID70427629;OQRDPCPTEDSJHU-UHFFFAOYSA-N;MFCD07368523;AKOS005256814;EA-0800;CS-0060408;FT-0764247;EN300-220977;F13502;W-206513;Z1201624040

Chemical Property of 3-Morpholin-4-ylbenzonitrile

Chemical Property:

• Vapor Pressure: 3.8E-05mmHg at 25°C
• Melting Point: 240 °C
• Refractive Index: 1.583
• Boiling Point: 352.6°C at 760 mmHg
• PKA: 3.15±0.40(Predicted)
• Flash Point: 167°C
• PSA: 36.26000
• Density: 1.17g/cm³
• LogP: 1.45988
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 188.094963011
• Heavy Atom Count: 14
• Complexity: 227

Purity/Quality:

97% ^*data from raw suppliers

3-Morpholin-4-ylbenzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1COCCN1C2=CC=CC(=C2)C#N

Technology Process of 3-Morpholin-4-ylbenzonitrile

There total 13 articles about 3-Morpholin-4-ylbenzonitrile 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%

morpholine (110-91-8,99108-56-2) + 3-cyanobromobenzene (6952-59-6) → 3-(morpholin-4-yl)benzonitrile (204078-31-9)

Guidance literature:

With sodium t-butanolate; palladium diacetate; [(μ-PPh2CH2PPh2)Co2(CO)4][μ,η-PhCCP(tBu)2]; In toluene; at 60 ℃; for 4h;

DOI:10.1002/ejic.200500306

Reference yield: 98.0%

morpholine (110-91-8,99108-56-2) + 3-iodobenzonitrile (69113-59-3) → 3-(morpholin-4-yl)benzonitrile (204078-31-9)

Guidance literature:

With palladium diacetate; caesium carbonate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; In toluene; for 17h; Heating;

DOI:10.1021/jo049774e

Reference yield: 91.0%

4-(benzoyloxy)morpholine (5765-65-1) + C21H12B3N3O3 (1393640-41-9) → 3-(morpholin-4-yl)benzonitrile (204078-31-9)

Guidance literature:

C₂₁H₁₂B₃N₃O₃; With potassium carbonate; In 1,4-dioxane; at 130 ℃; for 24h; Inert atmosphere;

4-(benzoyloxy)morpholine; In 1,4-dioxane; Inert atmosphere;

DOI:10.1021/ol301912a

upstream raw materials:

morpholine

m-Fluorobenzonitrile

3-cyanobromobenzene

3-chloro-benzonitrile

Downstream raw materials:

3-morpholinobenzoyl chloride

N-(3-nitro-4-methylphenyl)-3-morpholinobenzamide

3-(4-morpholinyl)benzoic acid