Butyl 4-isocyanatobenzoate

Base Information

• Chemical Name: Butyl 4-isocyanatobenzoate
• CAS No.: 102561-47-7
• Molecular Formula: C12H13 N O3
• Molecular Weight: 219.24
• Hs Code.: 2929109000
• European Community (EC) Number: 623-362-7
• DSSTox Substance ID: DTXSID40399440
• Mol file: 102561-47-7.mol

Synonyms:Butyl 4-isocyanatobenzoate;102561-47-7;4-(n-Butoxycarbonyl)Phenyl Isocyanate;Benzoic acid, 4-isocyanato-, butyl ester;4-(n-butoxycarbonyl)phenylisocyanate;SCHEMBL273609;4-(carbobutoxy)phenyl isocyanate;DTXSID40399440;Butyl 4-isocyanatobenzoate, 98%;PVCGQSQNUXNTNA-UHFFFAOYSA-N;MFCD00037043;AKOS015950718;4-N-CARBOBUTOXYPHENYL ISOCYANATE;AS-76597;FT-0616832;J-000721

Chemical Property of Butyl 4-isocyanatobenzoate

Chemical Property:

• Vapor Pressure: 0.000524mmHg at 25°C
• Refractive Index: n20/D 1.526(lit.)
• Boiling Point: 312.6°Cat760mmHg
• Flash Point: 133°C
• PSA: 55.73000
• Density: 1.08g/cm³
• LogP: 2.61080
• Sensitive.: Moisture Sensitive
• XLogP3: 4.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 219.08954328
• Heavy Atom Count: 16
• Complexity: 263

Purity/Quality:

99% ^*data from raw suppliers

4-(N-BUTOXYCARBONYL)PHENYL ISOCYANATE 95.00% ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Butyl 4-isocyanatobenzoate

There total 1 articles about Butyl 4-isocyanatobenzoate 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: 48.0%

4-amino-benzoic acid butyl ester (94-25-7) + bis(trichloromethyl) carbonate (32315-10-9) → 4-n-butoxycarbonylphenyl isocyanate (102561-47-7)

Guidance literature:

With triethylamine; In benzene; Heating;

DOI:10.1002/ps.2780420406

Reference yield: 89.2%

(S)-4-(2-hydroxyethyl)-3-methylenedihydrofuran-2(3H)-one + 4-n-butoxycarbonylphenyl isocyanate (102561-47-7) → (S)-butyl-4-(((2-(4-methylene-5-oxotetrahydrofuran-3-yl)ethoxy)carbonyl)amino)benzoate

Guidance literature:

With triethylamine; In dichloromethane; at 20 ℃; for 1h;

Reference yield: 85.0%

2-Amino-5-methylbenzoic acid (2941-78-8) + polymer-supported EDC (PS-EDC) + 4-n-butoxycarbonylphenyl isocyanate (102561-47-7) → 2-(4-Butoxycarbonylphenylamino)-6-methyl-4H-3,1-benzoxazin-4-one (282529-90-2)

Guidance literature:

With urea; In tetrahydrofuran; N,N-dimethyl-formamide;

upstream raw materials:

4-amino-benzoic acid butyl ester

bis(trichloromethyl) carbonate

Downstream raw materials:

2-(4-Butoxycarbonylphenylamino)-6-methyl-4H-3,1-benzoxazin-4-one

3-(4-n-butoxycarbonyl-phenylcarbamoyl)-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylic acid ethyl ester

C₃₁H₄₀N₃O₃⁽¹⁺⁾*I^(1-)

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