(E)-2,3-dihydrobenzo[b][1,4]dioxine-6-carbaldehyde oxime

Base Information

• Chemical Name: (E)-2,3-dihydrobenzo[b][1,4]dioxine-6-carbaldehyde oxime
• CAS No.: 31127-39-6
• Molecular Formula: C9H9 N O3
• Molecular Weight: 179.175
• Hs Code.: 2932999099
• NSC Number: 139045
• Mol file: 31127-39-6.mol

Synonyms:31127-39-6;(E)-2,3-dihydrobenzo[b][1,4]dioxine-6-carbaldehyde oxime;(NZ)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)hydroxylamine;NSC139045;STK523248;AKOS005454379;FD10562;NSC-139045;(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-hydroxymethanimine

Chemical Property of (E)-2,3-dihydrobenzo[b][1,4]dioxine-6-carbaldehyde oxime

Chemical Property:

• Vapor Pressure: 0.000521mmHg at 25°C
• Boiling Point: 299.8°Cat760mmHg
• PKA: 10.33±0.14(Predicted)
• Flash Point: 135.1°C
• PSA: 51.05000
• Density: 1.32g/cm³
• LogP: 1.26590
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 179.058243149
• Heavy Atom Count: 13
• Complexity: 195

Purity/Quality:

97% ^*data from raw suppliers

2,3-Dihydrobenzo[b][1,4]dioxine-6-carbaldehydeOxime ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1COC2=C(O1)C=CC(=C2)C=NO
• Isomeric SMILES: C1COC2=C(O1)C=CC(=C2)/C=N\O

Technology Process of (E)-2,3-dihydrobenzo[b][1,4]dioxine-6-carbaldehyde oxime

There total 4 articles about (E)-2,3-dihydrobenzo[b][1,4]dioxine-6-carbaldehyde oxime 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: 98.0%

2,3-dihydro-benzo[1,4]dioxin-6-carbaldehyde (29668-44-8) → 2,3-dihydrobenzo[b][1,4]dioxin-6-carbaldoxime (31127-39-6)

Guidance literature:

With hydroxylamine hydrochloride; sodium hydroxide; In ethanol; at 80 ℃; for 4h; Inert atmosphere;

DOI:10.1016/j.ejmech.2015.12.004

Reference yield:

3,4-Dihydro-2H-benzopyran-7-carbaldehyde (124362-47-6) → 2,3-dihydrobenzo[b][1,4]dioxin-6-carbaldoxime (31127-39-6)

Guidance literature:

With hydroxylamine hydrochloride; sodium hydroxide; In ethanol; water; at 60 ℃; for 2h;

Reference yield:

3,4-dihydro-2H-7-bromochromene (941710-30-1) → 2,3-dihydrobenzo[b][1,4]dioxin-6-carbaldoxime (31127-39-6)

Guidance literature:

Multi-step reaction with 2 steps

1.1: n-butyllithium / tetrahydrofuran / -70 °C

1.2: -60 °C

2.1: hydroxylamine hydrochloride; sodium hydroxide / ethanol; water / 2 h / 60 °C

With n-butyllithium; hydroxylamine hydrochloride; sodium hydroxide; In tetrahydrofuran; ethanol; water;

upstream raw materials:

2,3-dihydro-benzo[1,4]dioxin-6-carbaldehyde

3,4-dihydro-2H-7-bromochromene

3,4-Dihydro-2H-benzopyran-7-carbaldehyde

Downstream raw materials:

2,3-dihydro-1,4-benzodioxin-6-ylmethylamine

2,3-dihydrobenzo[b][1,4]dioxine-6-carbonitrile

(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)methanamine hydrochloride

C₂₇H₃₁FN₄O₃*ClH