(2-Nitroethyl)benzene

Base Information

• Chemical Name: (2-Nitroethyl)benzene
• CAS No.: 6125-24-2
• Molecular Formula: C8H9NO2
• Molecular Weight: 151.165
• Hs Code.: 2904209090
• European Community (EC) Number: 228-094-0
• NSC Number: 23854
• DSSTox Substance ID: DTXSID30210155
• Nikkaji Number: J227.307A
• Wikidata: Q83084734
• ChEMBL ID: CHEMBL4572176
• Mol file: 6125-24-2.mol

Synonyms:1-nitro-2-phenylethane

Chemical Property of (2-Nitroethyl)benzene

Chemical Property:

• Vapor Pressure: 0.0122mmHg at 25°C
• Melting Point: 56-58℃
• Refractive Index: 1.5270 (589.3 nm 20℃)
• Boiling Point: 260.5 °C at 760 mmHg
• PKA: 8.13±0.10(Predicted)
• Flash Point: 118.8 °C
• PSA: 45.82000
• Density: 1.119 g/cm³
• LogP: 2.02900
• Storage Temp.: 2-8°C
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 151.063328530
• Heavy Atom Count: 11
• Complexity: 125

Purity/Quality:

99%, ^*data from raw suppliers

1-(2-nitroethyl)benzene 95 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of (2-Nitroethyl)benzene

There total 65 articles about (2-Nitroethyl)benzene 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%

(2-nitroethenyl)benzene (102-96-5) → 2-Phenylnitroethane (6125-24-2)

Guidance literature:

With polymer-bound NADH (2a);

DOI:10.1016/S0040-4039(00)85780-9

Reference yield: 100.0%

nitrostyrene (5153-67-3) → 2-Phenylnitroethane (6125-24-2)

Guidance literature:

With magnesium(II) perchlorate; model of NADH grafted on silica matrix; In acetonitrile; at 65 ℃; for 120h;

Reference yield: 96.0%

2-nitro-1-phenylethan-1-ol (141377-54-0,145920-96-3,149495-00-1,15990-45-1) → 2-Phenylnitroethane (6125-24-2)

Guidance literature:

With tri-n-butyl-tin hydride; In water; at 80 ℃; for 0.166667h; Microwave irradiation; Green chemistry;

DOI:10.1080/00397911.2014.926373

upstream raw materials:

2-phenethyl iodide

(2-nitroethenyl)benzene

1-phenyl-2-bromoethane

nitrostyrene

Downstream raw materials:

phenethylamine

Methyl α-nitro-β-phenylpropionate

2-nitro-3-phenylpropan-1-ol

3-(2-Nitro-1-phenyl-ethyl)-cycloheptanone

Refernces

• 1、 -. "Method for high-selectivity reduction of nitroolefin C=C double bonds". Paragraph 0053-0056. . Retrieved 2021/06/21.
• 2、 Yuan, Shang-Fu,Luyang, Heng-Wang,Lei, Zhen,Wan, Xian-Kai,Li, Jiao-Jiao,Wang, Quan-Ming. "A stable well-defined copper hydride cluster consolidated with hemilabile phosphines". . p. 4315 - 4318. Retrieved 2021/05/05.