Benzyl cyanoformate

Base Information

• Chemical Name: Benzyl cyanoformate
• CAS No.: 5532-86-5
• Molecular Formula: C9H7NO2
• Molecular Weight: 161.16
• Hs Code.: 2926909090
• European Community (EC) Number: 226-880-8
• UNII: BJ8E5TW8AS
• DSSTox Substance ID: DTXSID10203883
• Nikkaji Number: J210.575F
• Wikidata: Q72440959
• Mol file: 5532-86-5.mol

Synonyms:Benzyl cyanoformate;5532-86-5;benzyl carbonocyanidate;Cyanoformic acid benzyl ester;Carbonocyanidic acid, phenylmethyl ester;BJ8E5TW8AS;EINECS 226-880-8;BENZYLCYANOFORMATE;(phenylmethyl) cyanomethanoate;benzylcyanoformat;benzylcarbonocyanidate;UNII-BJ8E5TW8AS;Benzyl cyanoformate, 97%;SCHEMBL1400119;DTXSID10203883;PHENYLMETHYL CARBONOCYANIDATE;cyanoformic acid (phenylmethyl) ester;AKOS015889535;([(Cyanocarbonyl)oxy]methyl)benzene #;CS-0242651;EN300-253334;A831237

Chemical Property of Benzyl cyanoformate

Chemical Property:

• Vapor Pressure: 0.0272mmHg at 25°C
• Refractive Index: n20/D 1.505(lit.)
• Boiling Point: 246.4 °C at 760 mmHg
• Flash Point: 104.4 °C
• PSA: 50.09000
• Density: 1.188 g/cm³
• LogP: 1.25338
• Storage Temp.: 2-8°C
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 161.047678466
• Heavy Atom Count: 12
• Complexity: 198

Purity/Quality:

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

Benzyl cyanoformate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T
• Statements: 23/24/25-34
• Safety Statements: 26-36/37/39-45

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

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

Technology Process of Benzyl cyanoformate

There total 13 articles about Benzyl cyanoformate 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: 82.0%

1,4-diaza-bicyclo[2.2.2]octane (280-57-9,88935-43-7) + trimethylsilyl cyanide (7677-24-9) + benzyl chloroformate (501-53-1,94274-21-2) → benzyl cyanoformate (5532-86-5)

Guidance literature:

Reference yield:

benzyl (Z/E)-2-hydroxyimino-3-oxobutanoate (27331-98-2) → benzyl cyanoformate (5532-86-5)

Guidance literature:

With diethylamino-sulfur trifluoride; In dichloromethane; at 0 ℃; for 0.5h; Inert atmosphere;

DOI:10.1016/j.tetlet.2021.153116

Reference yield:

benzyl (Z)-2-(hydroxyimino)-3-(naphthalen-2-yl)-3-oxopropanoate → benzyl cyanoformate (5532-86-5) + naphthalene-2-carbonyl fluoride (37827-83-1)

Guidance literature:

With diethylamino-sulfur trifluoride; In dichloromethane; at 0 ℃; for 0.5h; Inert atmosphere;

DOI:10.1016/j.tetlet.2021.153116

upstream raw materials:

sodium cyanide

benzyl chloroformate

potassium cyanide

carbonyl cyanide

Downstream raw materials:

2-benzyl-5-(2,3,5-tri-O-benzoyl-β-D-ribofuranosyl)tetrazole

1-benzyl-5-(2,3,5-tri-O-benzoyl-β-D-ribofuranosyl)tetrazole

5-benzyl-1-phenyl-1H-tetrazole

2-benzyl-5-phenyl-2H-tetrazole

Refernces

• 1、 -. "HETEROARYL DERIVATIVES AS SEPIAPTERIN REDUCTASE INHIBITORS". Paragraph 00925-00927. . Retrieved 2017/05/31.