alpha-Phenyl-p-tolyl isocyanate

Base Information

• Chemical Name: alpha-Phenyl-p-tolyl isocyanate
• CAS No.: 1823-37-6
• Molecular Formula: C14H11 N O
• Molecular Weight: 209.247
• Hs Code.: 2929109000
• European Community (EC) Number: 625-493-5
• DSSTox Substance ID: DTXSID60171280
• Nikkaji Number: J2.941.600A
• Wikidata: Q27124220
• Metabolomics Workbench ID: 58769
• Mol file: 1823-37-6.mol

Synonyms:1-benzyl-4-isocyanatobenzene;1823-37-6;alpha-Phenyl-p-tolyl isocyanate;4-Benzylphenyl isocyanate;4-isocyanatodiphenylmethane;Isocyanic acid, alpha-phenyl-p-tolyl ester;4-isocyanato-4'-diphenylmethane;diphenylmethane monoisocyanate;CHEBI:55312;IDM;MMI;4'-Benzylphenyl isocyanate;alpha-phenyl-p-tolyl ester;Epitope ID:120374;SCHEMBL510929;4,4'-isocyanatodiphenylmethane;4-Benzylphenyl isocyanate, 97%;DTXSID60171280;1-isocyanato-4-(phenylmethyl)benzene;AKOS015889256;4-BENZYLPHENYL ISOCYANATE 97;A800436;J-011665;Q27124220

Chemical Property of alpha-Phenyl-p-tolyl isocyanate

Chemical Property:

• Vapor Pressure: 0.000378mmHg at 25°C
• Refractive Index: n20/D 1.589(lit.)
• Boiling Point: 300 °C(lit.)
• Flash Point: 230 °F
• PSA: 29.43000
• Density: 1.11 g/mL at 25 °C(lit.)
• LogP: 3.24470
• Storage Temp.: 2-8°C
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 209.084063974
• Heavy Atom Count: 16
• Complexity: 244

Purity/Quality:

98%,99%, ^*data from raw suppliers

4-Benzylphenyl isocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CC2=CC=C(C=C2)N=C=O
• Recent ClinicalTrials: Prevention Relapse of Graves' Disease by Intrathyroid Injection of Dexamethasone

Technology Process of alpha-Phenyl-p-tolyl isocyanate

There total 2 articles about alpha-Phenyl-p-tolyl isocyanate 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:

phosgene (75-44-5) + p-benzylaniline (1135-12-2) → 1-benzyl-4-isocyanatobenzene (1823-37-6)

Guidance literature:

Reference yield:

→ 1-benzyl-4-isocyanatobenzene (1823-37-6)

Guidance literature:

Benzylchlorid, Phenylisocyanat, FeCl3;

Reference yield: 87.0%

N-(1-benzyl-piperidin-4-yl)-2-methoxy-4-methylamino-benzamide (617245-60-0) + 1-benzyl-4-isocyanatobenzene (1823-37-6) → 4-[3-(4-benzyl-phenyl)-1-methyl-ureido]-N-(1-benzyl-piperidin-4-yl)-2-methoxy-benzamide (617245-61-1)

Guidance literature:

N-(1-benzyl-piperidin-4-yl)-2-methoxy-4-methylamino-benzamide; 1-benzyl-4-isocyanatobenzene; In dichloromethane; for 96h;

With PS-Trisamine; In dichloromethane; for 48h;

upstream raw materials:

phosgene

p-benzylaniline

Downstream raw materials:

4-[3-(4-benzyl-phenyl)-1-methyl-ureido]-N-(1-benzyl-piperidin-4-yl)-2-methoxy-benzamide

3-amino-N-(4-benzylphenyl)-1H-indazole-1-carboxamide

N-(4-benzylphenyl)-3-(([(4-benzylphenyl)amino]carbonyl)amino)-1H-indazole-1-carboxamide

C₂₆H₂₂N₆O₂

Refernces