3,4-Dihydro-2H-1,5-benzodioxepin-7-amine

Base Information

• Chemical Name: 3,4-Dihydro-2H-1,5-benzodioxepin-7-amine
• CAS No.: 175136-34-2
• Molecular Formula: C9H11NO2
• Molecular Weight: 165.192
• Hs Code.: 2932999099
• European Community (EC) Number: 677-852-0
• DSSTox Substance ID: DTXSID50379637
• Wikidata: Q82169531
• Mol file: 175136-34-2.mol

Synonyms:3,4-Dihydro-2H-1,5-benzodioxepin-7-amine;175136-34-2;3,4-Dihydro-2H-benzo[b][1,4]dioxepin-7-amine;MFCD00218806;2H-1,5-Benzodioxepin-7-amine, 3,4-dihydro-;Maybridge1_002016;2H-1,5-Benzodioxepin-7-amine,3,4-dihydro-;Oprea1_282619;SCHEMBL2776414;HMS547D14;DTXSID50379637;FVLCICVRAPEYNX-UHFFFAOYSA-N;AC1716;BBL025649;CCG-45605;STL371927;Allyl 2-amino-2-methylpropylcarbamate;AKOS000123171;AC-7246;SY005333;TS-02211;CS-0063824;FT-0614303;EN300-30185;A881634;SR-01000635359-1;W-206117;3,4-Dihydro-2H-1,5-benzodioxepin-7-amine, AldrichCPR;F2135-0413

Chemical Property of 3,4-Dihydro-2H-1,5-benzodioxepin-7-amine

Chemical Property:

• Vapor Pressure: 0.000728mmHg at 25°C
• Melting Point: 81 °C
• Refractive Index: 1.577
• Boiling Point: 307.4 °C at 760 mmHg
• PKA: 4.83±0.20(Predicted)
• Flash Point: 152.4 °C
• PSA: 44.48000
• Density: 1.193 g/cm³
• LogP: 2.01130
• Storage Temp.: Keep in dark place,Inert atmosphere,Room temperature
• Water Solubility.: Soluble in water. High soluble in ethanol, acetone.
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 165.078978594
• Heavy Atom Count: 12
• Complexity: 152

Purity/Quality:

97% ^*data from raw suppliers

3,4-Dihydro-2H-1,5-benzodioxepin-7-amine ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38-51-36
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1COC2=C(C=C(C=C2)N)OC1
• Uses: It is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuffs.

Technology Process of 3,4-Dihydro-2H-1,5-benzodioxepin-7-amine

There total 3 articles about 3,4-Dihydro-2H-1,5-benzodioxepin-7-amine 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%

3,4-dihydro-7-nitro-2H-1,5-benzodioxepine (78288-94-5) → 3,4-dihydro-7-amino-2H-1,5-benzo[b][1,4]dioxepin (175136-34-2)

Guidance literature:

With palladium 10% on activated carbon; hydrogen; In ethanol; at 20 ℃; for 17h;

DOI:10.1021/jm901338g

Reference yield:

1,2-dihydroxy-4-nitrobenzene (3316-09-4) → 3,4-dihydro-7-amino-2H-1,5-benzo[b][1,4]dioxepin (175136-34-2)

Guidance literature:

Multi-step reaction with 2 steps

1: potassium carbonate / N,N-dimethyl-formamide / 110 °C

2: palladium on activated charcoal; hydrogen / methanol; tetrahydrofuran / 20 °C

With palladium on activated charcoal; hydrogen; potassium carbonate; In tetrahydrofuran; methanol; N,N-dimethyl-formamide;

Reference yield:

→ 3,4-dihydro-7-amino-2H-1,5-benzo[b][1,4]dioxepin (175136-34-2)

Guidance literature:

/BRN= 202512/, SnCl2;

DOI:10.1039/j29710001231

upstream raw materials:

3,4-dihydro-7-nitro-2H-1,5-benzodioxepine

1,2-dihydroxy-4-nitrobenzene

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