1-(3-nitrophenyl)-1H-pyrrole

Base Information

• Chemical Name: 1-(3-nitrophenyl)-1H-pyrrole
• CAS No.: 4310-42-3
• Molecular Formula: C10H8N2O2
• Molecular Weight: 188.186
• Hs Code.: 2933990090
• NSC Number: 116808
• DSSTox Substance ID: DTXSID10297606
• Nikkaji Number: J1.286.267I
• Wikidata: Q82038791
• Mol file: 4310-42-3.mol

Synonyms:1-(3-nitrophenyl)-1H-pyrrole;4310-42-3;1-(3-nitrophenyl)pyrrole;(3-nitrophenyl)pyrrole;NSC116808;1-(3-Nitrophenyl)pyrrol;SCHEMBL2650646;DTXSID10297606;GTWSUEQDVMZTRP-UHFFFAOYSA-N;MFCD02665276;STK192845;AKOS000285766;NSC-116808;SB62741;CS-0320073;EU-0019671;FT-0690661;SR-01000537148;SR-01000537148-1;InChI=1/C10H8N2O2/c13-12(14)10-5-3-4-9(8-10)11-6-1-2-7-11/h1-8

Chemical Property of 1-(3-nitrophenyl)-1H-pyrrole

Chemical Property:

• Vapor Pressure: 0.000619mmHg at 25°C
• Melting Point: 72 °C
• Refractive Index: 1.613
• Boiling Point: 319.8 °C at 760 mmHg
• PKA: -5.92±0.70(Predicted)
• Flash Point: 147.2 °C
• PSA: 50.75000
• Density: 1.23 g/cm³
• LogP: 2.90870
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 188.058577502
• Heavy Atom Count: 14
• Complexity: 209

Purity/Quality:

99% ^*data from raw suppliers

1-(3-Nitrophenyl)-1H-pyrrole ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CN(C=C1)C2=CC(=CC=C2)[N+](=O)[O-]

Technology Process of 1-(3-nitrophenyl)-1H-pyrrole

There total 12 articles about 1-(3-nitrophenyl)-1H-pyrrole 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: 90.0%

cis,trans-2,5-dimethoxytetrahydrofuran (696-59-3) + 3-nitro-aniline (99-09-2) → 1-(3-nitrophenyl)-1H-pyrazole (4310-42-3)

Guidance literature:

With tungstophosphoric acid supported on silica gel; for 20h; Microwave irradiation; Neat (no solvent);

DOI:10.1007/BF03245915

Reference yield: 90.0%

C10H10N2O2 → 1-(3-nitrophenyl)-1H-pyrazole (4310-42-3)

Guidance literature:

With tricyclohexylphosphine[1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-2-ylidine][benzylidene]ruthenium(II) dichloride; copper(II) choride dihydrate; oxygen; In 1,2-dichloro-ethane; at 60 ℃; for 24h; Reagent/catalyst;

DOI:10.1021/om400046r

Reference yield: 89.0%

N,N-diallyl-3-nitroaniline (30438-96-1) → 1-(3-nitrophenyl)-1H-pyrazole (4310-42-3)

Guidance literature:

With tricyclohexylphosphine[1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-2-ylidine][benzylidene]ruthenium(II) dichloride; copper(II) choride dihydrate; oxygen; In 1,2-dichloro-ethane; at 60 ℃; for 24h; Reagent/catalyst;

DOI:10.1021/om400046r

upstream raw materials:

cis,trans-2,5-dimethoxytetrahydrofuran

3-nitro-aniline

m-iodonitrobenzene

4R-4-hydroxyproline

Downstream raw materials:

1-(m-Nitrophenyl)-3-benzoylpyrrole

1-(m-Nitrophenyl)-2-benzoylpyrrole