2,3-Dihydro-1,4-benzodioxine-5-carbonitrile

Base Information

• Chemical Name: 2,3-Dihydro-1,4-benzodioxine-5-carbonitrile
• CAS No.: 148703-14-4
• Molecular Formula: C₉H₇NO₂
• Molecular Weight: 161.16
• Hs Code.: 2932999099
• DSSTox Substance ID: DTXSID50383532
• Wikidata: Q82175299
• Mol file: 148703-14-4.mol

Synonyms:148703-14-4;2,3-dihydro-1,4-benzodioxine-5-carbonitrile;2,3-dihydrobenzo[b][1,4]dioxine-5-carbonitrile;MFCD01116986;Oprea1_775031;SCHEMBL7128137;DTXSID50383532;AKOS012323310;BS-21500;SY308615;2,3-dihydro-1,4-benzodioxine-5-carbonitile;CS-0204993;FT-0691378;E84233;A884338;W-205681

Chemical Property of 2,3-Dihydro-1,4-benzodioxine-5-carbonitrile

Chemical Property:

• Vapor Pressure: 0.003mmHg at 25°C
• Melting Point: 51.5-52.0 °C
• Refractive Index: 1.58
• Boiling Point: 284.6°Cat760mmHg
• Flash Point: 122.6°C
• PSA: 42.25000
• Density: 1.27g/cm³
• LogP: 1.32948
• Storage Temp.: 2-8°C
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 161.047678466
• Heavy Atom Count: 12
• Complexity: 208

Purity/Quality:

97% ^*data from raw suppliers

2,3-Dihydro-1,4-benzodioxine-5-carbonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1COC2=C(C=CC=C2O1)C#N

Technology Process of 2,3-Dihydro-1,4-benzodioxine-5-carbonitrile

There total 5 articles about 2,3-Dihydro-1,4-benzodioxine-5-carbonitrile 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:

2,3-dihydrobenzo[b][1,4]dioxine-5-carboxamide (349550-81-8) → 2,3-dihydro-benzo[1,4]dioxin-5-carbonitrile (148703-14-4)

Guidance literature:

With thionyl chloride;

DOI:10.1021/jo01162a005

Reference yield:

2,3-dihydrobenzo-[b]-1,4-dioxine-5-carbonyl chloride (38871-41-9) → 2,3-dihydro-benzo[1,4]dioxin-5-carbonitrile (148703-14-4)

Guidance literature:

Multi-step reaction with 2 steps

1: benzene; aqueous ammonia

2: thionyl chloride

With ammonium hydroxide; thionyl chloride; benzene;

DOI:10.1021/jo01162a005

Reference yield:

2,3-dihydro-1,4-benzodioxine-5-carboxylic acid (4442-53-9) → 2,3-dihydro-benzo[1,4]dioxin-5-carbonitrile (148703-14-4)

Guidance literature:

Multi-step reaction with 3 steps

1: thionyl chloride

2: benzene; aqueous ammonia

3: thionyl chloride

With ammonium hydroxide; thionyl chloride; benzene;

DOI:10.1021/jo01162a005

upstream raw materials:

2,3-dihydrobenzo[b][1,4]dioxine-5-carboxamide

2,3-dihydrobenzo-[b]-1,4-dioxine-5-carbonyl chloride

2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

2,3-Dihydroxybenzoic acid

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