2-Isocyano-1,4-dimethylbenzene

Base Information

• Chemical Name: 2-Isocyano-1,4-dimethylbenzene
• CAS No.: 71119-75-0
• Molecular Formula: C9H9 N
• Molecular Weight: 131.17446
• DSSTox Substance ID: DTXSID80397809
• Nikkaji Number: J1.846.559K
• Mol file: 71119-75-0.mol

Synonyms:2-isocyano-1,4-dimethylbenzene;71119-75-0;2,5-dimethylphenylisocyanide;2,5-Xylyl isocyanide;SCHEMBL8974919;DTXSID80397809;AKOS006278030;EN300-1176901

Chemical Property of 2-Isocyano-1,4-dimethylbenzene

Chemical Property:

• Refractive Index: n20/D 1.1570(lit.)
• Boiling Point: 87.5-90 °C/12 mmHg(lit.)
• Flash Point: 3 °C
• PSA: 0.00000
• Density: 0.943 g/mL at 25 °C(lit.)
• LogP: 2.08490
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 131.073499291
• Heavy Atom Count: 10
• Complexity: 153

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Hazard Codes: F,Xn
• Statements: 11-20/21/22-36/37/38
• Safety Statements: 16-26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(C=C1)C)[N+]#[C-]

Technology Process of 2-Isocyano-1,4-dimethylbenzene

There total 3 articles about 2-Isocyano-1,4-dimethylbenzene 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:

N-(2,5-dimethylphenyl)formamide (10113-40-3) → 5-methyl-o-tolyl isocyanide (71119-75-0)

Guidance literature:

With triethylamine; trichlorophosphate; In tetrahydrofuran; at -5 ℃; for 1.58333h; Inert atmosphere;

DOI:10.1016/j.bmc.2021.116592

Reference yield:

2,5-Dimethylaniline (95-78-3) → 5-methyl-o-tolyl isocyanide (71119-75-0)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium formate / 20 °C

2: trichlorophosphate; triethylamine / tetrahydrofuran / 1.58 h / -5 °C / Inert atmosphere

With sodium formate; triethylamine; trichlorophosphate; In tetrahydrofuran;

DOI:10.1016/j.bmc.2021.116592

Reference yield:

N-(2,5-dimethylphenyl)formamide (10113-40-3) + p-toluenesulfonyl chloride (98-59-9) → 5-methyl-o-tolyl isocyanide (71119-75-0)

Guidance literature:

With pyridine;

DOI:10.1021/jo01102a612

upstream raw materials:

N-(2,5-dimethylphenyl)formamide

p-toluenesulfonyl chloride

2,5-Dimethylaniline

Downstream raw materials:

ethyl 2-(2-isocyano-4-methylphenyl)acetate

2-(2,5-dimethylphenylimino)-3-phenylimino-2,3-dihydrobenzofuran