1-Butyl-4-isocyanatobenzene

Base Information

• Chemical Name: 1-Butyl-4-isocyanatobenzene
• CAS No.: 69342-47-8
• Molecular Formula: C11H13NO
• Molecular Weight: 175.23
• Hs Code.: 29291090
• European Community (EC) Number: 625-960-3
• DSSTox Substance ID: DTXSID10383831
• Nikkaji Number: J267.415G
• Mol file: 69342-47-8.mol

Synonyms:1-butyl-4-isocyanatobenzene;69342-47-8;4-N-Butylphenyl Isocyanate;4-Butylphenyl isocyanate;4-n-BUTYLPHENYLISOCYANATE;Benzene, 1-butyl-4-isocyanato-;Benzene,1-butyl-4-isocyanato-;4-butylphenylisocyanate;1-butyl-4-isocyanato-benzene;4-(n-butyl)phenyl isocyanate;SCHEMBL598023;4-Butylphenyl isocyanate, 97%;DTXSID10383831;LJJRXPXDTAUVQU-UHFFFAOYSA-N;Isocyanic Acid 4-Butylphenyl Ester;MFCD00013882;STK502551;AKOS005171082;FS-4569;B3205;BB 0262823;FT-0618817;D88991

Chemical Property of 1-Butyl-4-isocyanatobenzene

Chemical Property:

• Vapor Pressure: 0.0268mmHg at 25°C
• Refractive Index: n20/D 1.517(lit.)
• Boiling Point: 246.7 °C at 760 mmHg
• Flash Point: 88.3 °C
• PSA: 29.43000
• Density: 0.96 g/cm³
• LogP: 2.99650
• Sensitive.: Moisture Sensitive
• XLogP3: 4.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 175.099714038
• Heavy Atom Count: 13
• Complexity: 177

Purity/Quality:

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

4-Butylphenyl Isocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn, Xi
• Hazard Codes: Xn,Xi
• Statements: 20/21/22-36/37/38
• Safety Statements: 23-26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC1=CC=C(C=C1)N=C=O

Technology Process of 1-Butyl-4-isocyanatobenzene

There total 4 articles about 1-Butyl-4-isocyanatobenzene 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: 80.0%

4-Butylaniline (104-13-2) + bis(trichloromethyl) carbonate (32315-10-9) → 4-butylphenylisocyanate (69342-47-8)

Guidance literature:

With triethylamine; In benzene; for 4h; Heating;

DOI:10.1080/00397910601055156

Reference yield:

4-Butylaniline (104-13-2) + 1,1'-carbonyldiimidazole (530-62-1) → 4-butylphenylisocyanate (69342-47-8)

Guidance literature:

In dimethyl sulfoxide; at 20 ℃; for 2h;

DOI:10.1016/j.bmc.2017.12.048

Reference yield:

p-butylaniline hydrochloride (13478-63-2) → 4-butylphenylisocyanate (69342-47-8)

Guidance literature:

In toluene; Heating;

DOI:10.1021/jm058026u

upstream raw materials:

4-Butylaniline

bis(trichloromethyl) carbonate

p-butylaniline hydrochloride

1,1'-carbonyldiimidazole

Downstream raw materials:

bis{3-[N'-(4-butylphenyl)ureido]benzyl}{α-methyl-3-[N'-(4-butylphenyl)ureido]benzyl}amine

4-({[(4'-butylphenyl)amino]carbonyl}amino)benzenesulfonamide

5,11,17,23-tetrakis(N'-(p-butyl-phenyl)ureido)-25,26,27,28-tetramethoxythiacalix[4]arene

Refernces

• 1、 Charalambides, Yiannis C.,Moratti, Stephen C.. "Comparison of base-promoted and self-catalyzed conditions in the synthesis of isocyanates from amines using triphosgene". . p. 1037 - 1044. Retrieved 2007/10/03.
• 2、 Hasan, Riaz,Nishimura, Keiichiro,Ueno, Tamio. "Quantitative Structure-Activity Relationships of Insecticidal Pyrazolines". . p. 291 - 298. Retrieved 2007/10/03.