Phenyl 1,3-benzodioxol-5-ylcarbamate

Base Information

• Chemical Name: Phenyl 1,3-benzodioxol-5-ylcarbamate
• CAS No.: 176906-00-6
• Molecular Formula: C14H11NO4
• Molecular Weight: 257.246
• DSSTox Substance ID: DTXSID30351133
• Wikidata: Q82127304
• ChEMBL ID: CHEMBL1522607
• Mol file: 176906-00-6.mol

Synonyms:176906-00-6;phenyl N-(1,3-benzodioxol-5-yl)carbamate;phenyl 1,3-benzodioxol-5-ylcarbamate;phenyl benzo[d][1,3]dioxol-5-ylcarbamate;Carbamic acid, 1,3-benzodioxol-5-yl-, phenyl ester (9CI);MLS000059172;Bionet2_001118;Cambridge id 5363303;Oprea1_391954;F0910-0239;SCHEMBL5124397;CHEMBL1522607;DTXSID30351133;CRPWYDODWVNEQQ-UHFFFAOYSA-N;HMS1367C18;HMS2463B07;MFCD00709749;STK955738;AKOS000536627;CCG-104534;phenylbenzo[d][1,3]dioxol-5-ylcarbamate;SMR000069543;CS-0336784;Phenyl benzo[d][1 ,3]dioxol-5-ylcarbamate.;phenyl N-(2H-1,3-benzodioxol-5-yl)carbamate;7T-0217;SR-01000404643;A1-47051;SR-01000404643-1

Chemical Property of Phenyl 1,3-benzodioxol-5-ylcarbamate

Chemical Property:

• PSA: 60.28000
• LogP: 3.03980
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 257.06880783
• Heavy Atom Count: 19
• Complexity: 317

Purity/Quality:

99.90% ^*data from raw suppliers

PHENYL-N-(1,3-BENZODIOXOL-5-YL)CARBAMATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1OC2=C(O1)C=C(C=C2)NC(=O)OC3=CC=CC=C3

Technology Process of Phenyl 1,3-benzodioxol-5-ylcarbamate

There total 3 articles about Phenyl 1,3-benzodioxol-5-ylcarbamate 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%

benzo[1,3]dioxolo-5-ylamine (14268-66-7) + phenyl chloroformate (1885-14-9) → phenyl benzo[d][1,3]dioxol-5-ylcarbamate (176906-00-6)

Guidance literature:

In chloroform; at 20 ℃;

DOI:10.1016/j.ejmech.2015.05.046

Reference yield:

5-chloro-1,3-benzodioxole (7228-38-8) + sodium isocyanate (917-61-3) + phenol (108-95-2,27073-41-2) → phenyl benzo[d][1,3]dioxol-5-ylcarbamate (176906-00-6)

Guidance literature:

With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; t-BuBrettPhos; triethylamine; In toluene; at 130 ℃; for 16h; Inert atmosphere;

DOI:10.1021/ja305212v

Reference yield:

→ phenyl benzo[d][1,3]dioxol-5-ylcarbamate (176906-00-6)

Guidance literature:

With pyridine; In acetone; at 0 - 20 ℃; for 2h;

upstream raw materials:

5-chloro-1,3-benzodioxole

sodium isocyanate

phenol

benzo[1,3]dioxolo-5-ylamine

Downstream raw materials:

N-(4-(3-(benzo[d][1,3]dioxol-5-yl)ureido)phenyl)acetamide

C₂₂H₂₄N₄O₅

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