Amino-1,3-benzodioxol-5-ylacetonitrile

Base Information

• Chemical Name: Amino-1,3-benzodioxol-5-ylacetonitrile
• CAS No.: 69810-87-3
• Molecular Formula: C₉H₈N₂O₂
• Molecular Weight: 176.175
• DSSTox Substance ID: DTXSID701279148
• Mol file: 69810-87-3.mol

Synonyms:Amino-1,3-benzodioxol-5-ylacetonitrile;2-amino-2-(1,3-benzodioxol-5-yl)acetonitrile;69810-87-3;SCHEMBL1168388;YVOZGWQKVGJDRK-UHFFFAOYSA-N;DTXSID701279148;AKOS009333301;alpha-Amino-1,3-benzodioxole-5-acetonitrile;2-AMINO-2-(2H-1,3-BENZODIOXOL-5-YL)ACETONITRILE

Chemical Property of Amino-1,3-benzodioxol-5-ylacetonitrile

Chemical Property:

• Vapor Pressure: 0.000433mmHg at 25°C
• Boiling Point: 315.6±42.0 °C(Predicted)
• PKA: 4.46±0.50(Predicted)
• Density: 1.342±0.06 g/cm3(Predicted)
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 176.058577502
• Heavy Atom Count: 13
• Complexity: 235

Purity/Quality:

98%min ^*data from raw suppliers

AMINO-1,3-BENZODIOXOL-5-YLACETONITRILE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1OC2=C(O1)C=C(C=C2)C(C#N)N

Technology Process of Amino-1,3-benzodioxol-5-ylacetonitrile

There total 6 articles about Amino-1,3-benzodioxol-5-ylacetonitrile 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%

2-(benzo[d][1,3]dioxol-6-yl)-2-hydroxyacetonitrile (86215-81-8,33630-47-6) → amino-(3,4-methylenedioxyphenyl)-acetonitrile (69810-87-3)

Guidance literature:

With titanium(IV) isopropylate; ammonia; In methanol; at 40 ℃; for 18h;

DOI:10.1021/acs.orglett.9b03194

Reference yield: 65.0%

piperonal (120-57-0,30024-74-9) + potassium cyanide (151-50-8) → amino-(3,4-methylenedioxyphenyl)-acetonitrile (69810-87-3)

Guidance literature:

With ammonium chloride; In water; dimethyl sulfoxide; for 60h;

DOI:10.1016/0223-5234(87)90270-4

Reference yield:

piperonal (120-57-0,30024-74-9) → amino-(3,4-methylenedioxyphenyl)-acetonitrile (69810-87-3)

Guidance literature:

With potassium cyanide; ammonium chloride; magnesium sulfate; In tetrahydrofuran;

upstream raw materials:

piperonal

hydrogen cyanide

sodium cyanide

potassium cyanide

Downstream raw materials:

(S)-(+)-3,4-(methylenedioxy)phenylglycine