1-(3-Bromopropoxy)-2-nitrobenzene

Base Information

• Chemical Name: 1-(3-Bromopropoxy)-2-nitrobenzene
• CAS No.: 104147-69-5
• Molecular Formula: C9H10 Br N O3
• Molecular Weight: 260.087
• Hs Code.: 29093038
• DSSTox Substance ID: DTXSID70428292
• Wikidata: Q82241109
• Mol file: 104147-69-5.mol

Synonyms:1-(3-bromopropoxy)-2-nitrobenzene;104147-69-5;2-Nitrophenoxypropylbromide;SCHEMBL1942075;DTXSID70428292;HPZBIRIHQKSGGT-UHFFFAOYSA-N;1-(3-bromo-propoxy)-2-nitro-benzene;CS-0254788

Chemical Property of 1-(3-Bromopropoxy)-2-nitrobenzene

Chemical Property:

• Vapor Pressure: 3.58E-05mmHg at 25°C
• Melting Point: 36-39 °C
• Boiling Point: 131-132 °C (0.5 mmHg)
• Flash Point: 174.1°C
• PSA: 55.05000
• Density: 1.516g/cm³
• LogP: 3.28180
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 258.98441
• Heavy Atom Count: 14
• Complexity: 183

Purity/Quality:

98.5% ^*data from raw suppliers

1-(3-BROMOPROPOXY)-2-NITROBENZENE 95.00% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 36/37/38-22
• Safety Statements: 37/39-26

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1-(3-Bromopropoxy)-2-nitrobenzene

There total 3 articles about 1-(3-Bromopropoxy)-2-nitrobenzene 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: 72.0%

1,3-dibromo-propane (109-64-8) + 2-hydroxynitrobenzene (88-75-5,78813-12-4) → 1-(3-bromopropoxy)-2-nitrobenzene (104147-69-5)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 20 ℃;

DOI:10.1021/jm101087u

Reference yield:

1.3-chlorobromopropane (109-70-6) + 2-hydroxynitrobenzene (88-75-5,78813-12-4) → 1-(3-chloropropoxy)-2-nitrobenzene (37576-04-8) + 1-(3-bromopropoxy)-2-nitrobenzene (104147-69-5)

Guidance literature:

2-hydroxynitrobenzene; With potassium carbonate; In N,N-dimethyl-formamide;

1.3-chlorobromopropane; With potassium iodide; In N,N-dimethyl-formamide; Heating;

DOI:10.1002/ejoc.202100948

Reference yield:

→ 1-(3-bromopropoxy)-2-nitrobenzene (104147-69-5)

Guidance literature:

upstream raw materials:

1,3-dibromo-propane

2-hydroxynitrobenzene

1.3-chlorobromopropane

Downstream raw materials:

2-(3-(4-methylpiperazin-1-yl)propoxy)aniline

1-adamantan-1-yl-3-(2-(3-(4-methylpiperazin-1-yl)propoxy)phenyl)urea

tert-butyl 4-(3-(2-nitrophenoxy)propyl)piperazine-1-carboxylate

1-methyl-4-(3-(2-nitrophenoxy)propyl)piperazine

Refernces

• 1、 Csomos, Attila,Kontra, Bence,Jancsó, Attila,Galbács, Gábor,Deme, Ruth,Kele, Zoltán,Rózsa, Balázs József,Kovács, Ervin,Mucsi, Zoltán. "A Comprehensive Study of the Ca2+ Ion Binding of Fluorescently Labelled BAPTA Analogues". supporting information. p. 5248 - 5261. Retrieved 2021/10/19.
• 2、 Huang, Shao-Xu,Li, Hui-Yuan,Liu, Jun-Yan,Morisseau, Christophe,Hammock, Bruce D.,Long, Ya-Qiu. "Incorporation of piperazino functionality into 1,3-disubstituted urea as the tertiary pharmacophore affording potent inhibitors of soluble epoxide hydrolase with improved pharmacokinetic properties". supporting information; experimental part. p. 8376 - 8386. Retrieved 2011/02/21.