Acetonitrile, (nitroso(phenylmethyl)amino)-

Base Information

• Chemical Name: Acetonitrile, (nitroso(phenylmethyl)amino)-
• CAS No.: 1202-33-1
• Molecular Formula: C9H9 N3 O
• Molecular Weight: 175.19
• Hs Code.: 2928000090
• DSSTox Substance ID: DTXSID90152729
• Wikidata: Q83019449
• Mol file: 1202-33-1.mol

Synonyms:(Nitroso(phenylmethyl)amino)acetonitrile;Acetonitrile, (nitroso(phenylmethyl)amino)-;1202-33-1;C9H9N3O;n-nitroso-benzylaminoacetonitrile;SCHEMBL1350144;DTXSID90152729;JYZIEEZBFXFORX-UHFFFAOYSA-N

Chemical Property of Acetonitrile, (nitroso(phenylmethyl)amino)-

Chemical Property:

• Vapor Pressure: 2.14E-06mmHg at 25°C
• Boiling Point: 393.4°Cat760mmHg
• Flash Point: 191.7°C
• PSA: 56.46000
• Density: 1.1g/cm³
• LogP: 1.69358
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 175.074561919
• Heavy Atom Count: 13
• Complexity: 202

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CN(CC#N)N=O

Technology Process of Acetonitrile, (nitroso(phenylmethyl)amino)-

There total 6 articles about Acetonitrile, (nitroso(phenylmethyl)amino)- 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: 47.0%

2-(benzylamino)acetonitrile hydrochloride (63086-36-2) → N-nitroso-benzylaminoacetonitrile (1202-33-1)

Guidance literature:

With sodium nitrite; In water; for 17h; Ambient temperature;

DOI:10.1021/jo00234a018

Reference yield:

formaldehyd (50-00-0,30525-89-4,61233-19-0) + potassium cyanide (151-50-8) + benzylamine (100-46-9) → N-nitroso-benzylaminoacetonitrile (1202-33-1)

Guidance literature:

formaldehyd; potassium cyanide; benzylamine; With hydrogenchloride; In water; at 0 - 20 ℃; for 2h;

With sodium nitrite; In water; at 20 ℃; for 1h;

Reference yield:

benzylamine (100-46-9) → N-nitroso-benzylaminoacetonitrile (1202-33-1)

Guidance literature:

Multi-step reaction with 2 steps

1: conc. HCl / methanol; H₂O / 3 h / 20 °C

2: 47 percent / NaNO₂ / H₂O / 17 h / Ambient temperature

With hydrogenchloride; sodium nitrite; In methanol; water;

DOI:10.1021/jo00234a018

upstream raw materials:

formaldehyd

hydrogen cyanide

benzylamine

benzylaminoacetonitrile

Downstream raw materials:

α-Isonitroso-N-benzyl-amino-acetonitril

7,14-Diethyl-3,10-dimethyl-1,7,8,14-tetrahydro-1,3,5,7,8,10,12,14-octaaza-pentacene-2,4,9,11-tetraone

benzyl alcohol

5-amino-3-benzyl-[1,2,3]oxadiazolium; chloride