3,3'-Benzene-1,2-diylbis[1-(2-chloroethyl)-1-nitrosourea]

Base Information

• Chemical Name: 3,3'-Benzene-1,2-diylbis[1-(2-chloroethyl)-1-nitrosourea]
• CAS No.: 13907-58-9
• Molecular Formula: C12H14Cl2N6O4
• Molecular Weight: 377.1834
• NSC Number: 83102
• DSSTox Substance ID: DTXSID90292472
• Wikidata: Q82030788
• Mol file: 13907-58-9.mol

Synonyms:13907-58-9;3,3'-benzene-1,2-diylbis[1-(2-chloroethyl)-1-nitrosourea];NSC83102;DTXSID90292472;NSC-83102;Urea,1'-o-phenylenebis[3-(2-chloroethyl)-3-nitroso-

Chemical Property of 3,3'-Benzene-1,2-diylbis[1-(2-chloroethyl)-1-nitrosourea]

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• Density: 1.53g/cm³
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 376.0453583
• Heavy Atom Count: 24
• Complexity: 415

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)NC(=O)N(CCCl)N=O)NC(=O)N(CCCl)N=O

Technology Process of 3,3'-Benzene-1,2-diylbis[1-(2-chloroethyl)-1-nitrosourea]

There total 3 articles about 3,3'-Benzene-1,2-diylbis[1-(2-chloroethyl)-1-nitrosourea] 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: 85.0%

1,1'-(1,2-phenylene)bis(3-(2-chloroethyl)urea) (13908-65-1) → 1,1'-(1,2-phenylene)bis(3-(2-chloroethyl)-3-nitrosourea) (13907-58-9)

Guidance literature:

With formic acid; sodium nitrite; at 0 - 5 ℃; for 4h;

DOI:10.1039/c4ra11137k

Reference yield:

1,2-diamino-benzene (95-54-5) → 1,1'-(1,2-phenylene)bis(3-(2-chloroethyl)-3-nitrosourea) (13907-58-9)

Guidance literature:

Multi-step reaction with 2 steps

1: CHCl₃

2: NaNO₂, HCO₂H

With formic acid; sodium nitrite; In chloroform;

DOI:10.1021/jm00324a026

Reference yield:

1,2-diamino-benzene (95-54-5) → 1,1'-(1,2-phenylene)bis(3-(2-chloroethyl)-3-nitrosourea) (13907-58-9)

Guidance literature:

Multi-step reaction with 2 steps

1: dichloromethane; tetrahydrofuran / 6 h / 0 - 20 °C

2: sodium nitrite; formic acid / 4 h / 0 - 5 °C

With formic acid; sodium nitrite; In tetrahydrofuran; dichloromethane;

DOI:10.1039/c4ra11137k

upstream raw materials:

1,1'-(1,2-phenylene)bis(3-(2-chloroethyl)urea)

1,2-diamino-benzene