3-(1,3-Dioxolan-2-yl)aniline

Base Information

• Chemical Name: 3-(1,3-Dioxolan-2-yl)aniline
• CAS No.: 6398-87-4
• Molecular Formula: C9H11NO2
• Molecular Weight: 165.192
• Hs Code.: 2932999099
• European Community (EC) Number: 678-915-5
• DSSTox Substance ID: DTXSID50427243
• Nikkaji Number: J891.404D
• Wikidata: Q72472832
• Mol file: 6398-87-4.mol

Synonyms:3-(1,3-dioxolan-2-yl)aniline;6398-87-4;3-AMINOBENZALDEHYDE ETHYLENE ACETAL;Benzenamine, 3-(1,3-dioxolan-2-yl)-;2-(3-aminophenyl)-1,3-dioxolan;3-[1,3]Dioxolan-2-yl-phenylamine;[3-(1,3-dioxolan-2-yl)phenyl]amine;SCHEMBL233910;3-Aminobenzaldehydeethyleneacetal;DTXSID50427243;SPLTWZBWXIJQME-UHFFFAOYSA-N;3-(1,3-Dioxolane-2-yl)aniline;MFCD00272236;AKOS003375680;AB05573;AS-31239;CS-0156893;FT-0636131;3-Aminobenzaldehyde ethylene acetal, AldrichCPR;EN300-182082;A834602

Chemical Property of 3-(1,3-Dioxolan-2-yl)aniline

Chemical Property:

• Vapor Pressure: 0.000482mmHg at 25°C
• Refractive Index: 1.58
• Boiling Point: 313.9 °C at 760 mmHg
• PKA: 4.41±0.10(Predicted)
• Flash Point: 156.9 °C
• PSA: 44.48000
• Density: 1.203 g/cm³
• LogP: 1.89540
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 165.078978594
• Heavy Atom Count: 12
• Complexity: 146

Purity/Quality:

97% ^*data from raw suppliers

3-(1,3-Dioxolan-2-yl)aniline ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38-22
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1COC(O1)C2=CC(=CC=C2)N
• Uses: 3-Aminobenzaldehyde ethylene is used as a pharmaceutical intermediate.

Technology Process of 3-(1,3-Dioxolan-2-yl)aniline

There total 16 articles about 3-(1,3-Dioxolan-2-yl)aniline 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: 100.0%

3-nitro-benzaldehyde (99-61-6) → 3-aminobenzaldehyde ethylene acetal (6398-87-4) + 2-(3-nitrophenyl)-1,3-dioxolane (6952-67-6)

Guidance literature:

With toluene-4-sulfonic acid; In ethylene glycol; benzene;

Reference yield: 99.0%

2-(3-nitrophenyl)-1,3-dioxolane (6952-67-6) → 3-aminobenzaldehyde ethylene acetal (6398-87-4)

Guidance literature:

With hydrazine hydrate; In water; at 110 ℃; Sealed tube; Green chemistry;

DOI:10.1039/c7gc00986k

Reference yield: 94.0%

3-(1,3-dioxolan-2-yl)-phenylbromide (17789-14-9) → 3-aminobenzaldehyde ethylene acetal (6398-87-4)

Guidance literature:

With tris(dibenzylideneacetone)dipalladium ⁽⁰⁾; lithium hexamethyldisilazane; CyJohnPhos; In tetrahydrofuran; at 65 ℃; for 15h;

DOI:10.1021/ol0166808

upstream raw materials:

2-(3-nitrophenyl)-1,3-dioxolane

3-(1,3-dioxolan-2-yl)-phenylbromide

3-nitro-benzaldehyde

ethanol

Downstream raw materials:

8-[N'-(3-[1,3]dioxolan-2-yl-phenyl)-ureido]-dibenzofuran-2-carboxylic acid methyl ester

4-chloro-3-[N'-(3-[1,3]dioxolan-2-yl-phenyl)-ureido]-benzoic acid methyl ester