1-Nitroethylbenzene

Base Information

• Chemical Name: 1-Nitroethylbenzene
• CAS No.: 7214-61-1
• Molecular Formula: C8H9NO2
• Molecular Weight: 151.165
• DSSTox Substance ID: DTXSID20901767
• Nikkaji Number: J37.755D
• Mol file: 7214-61-1.mol

Synonyms:1-nitroethylbenzene;(1-NITROETHYL)BENZENE;7214-61-1;Phenylnitroethane;Benzene, (1-nitroethyl)-;alpha-phenylnitroethane;NoName_909;1-Nitro-1-phenylethane;(1-Nitro-ethyl)-benzene;(1-Nitroethyl)benzene #;SCHEMBL264411;DTXSID20901767;MFCD00156303;AKOS006273023;CS-0204469;J-500252

Chemical Property of 1-Nitroethylbenzene

Chemical Property:

• Vapor Pressure: 0.0752mmHg at 25°C
• Melting Point: 9.5-10.5 °C
• Boiling Point: 228°Cat760mmHg
• PKA: 7.32±0.10(Predicted)
• Flash Point: 93.3°C
• PSA: 45.82000
• Density: 1.113g/cm³
• LogP: 2.54750
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 151.063328530
• Heavy Atom Count: 11
• Complexity: 136

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1-Nitroethylbenzene

There total 23 articles about 1-Nitroethylbenzene 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: 95.2%

acetophenone oxime (613-91-2) → (1-nitroethyl)benzene (7214-61-1)

Guidance literature:

With dihydrogen peroxide; ethylamine; In ethanol; at 88 ℃; under 5625.56 Torr;

Reference yield: 91.0%

Nitroethane (79-24-3) + bromobenzene (108-86-1,52753-63-6) → (1-nitroethyl)benzene (7214-61-1)

Guidance literature:

With potassium phosphate; C₃₂H₅₀PPd⁽¹⁺⁾*CF₃O₃S^(1-); FI-750-M; at 45 ℃; for 24h; Inert atmosphere;

DOI:10.1021/acscatal.7b02663

Reference yield: 73.0%

(1-bromoethyl)benzne (585-71-7,38661-81-3) → (1-nitroethyl)benzene (7214-61-1)

Guidance literature:

With sodium nitrite; In dimethyl sulfoxide;

DOI:10.1021/ja000520u

upstream raw materials:

acetophenone oxime

n-Butyl nitrite

ethylbenzene

(1-bromoethyl)benzne

Downstream raw materials:

1-methyl-4-(1-phenylethyl)benzene

1-chloro-1-nitro-1-phenylethane

acetophenone

N-(1-phenylvinyl)-O-(trimethylsilyl)-N-((trimethylsilyl)oxy)hydroxylamine

Refernces

• 1、 Matviitsuk, Anastassia,Greenhalgh, Mark D.,Taylor, James E.,Nguyen, Xuan B.,Cordes, David B.,Slawin, Alexandra M. Z.,Lupton, David W.,Smith, Andrew D.. "Unanticipated Silyl Transfer in Enantioselective α,β-Unsaturated Acyl Ammonium Catalysis Using Silyl Nitronates". supporting information. p. 335 - 339. Retrieved 2020/01/11.
• 2、 Tsukanov, Sergey V.,Johnson, Martin D.,May, Scott A.,Kolis, Stanley P.,Yates, Matthew H.,Johnston, Jeffrey N.. "Continuous Platform to Generate Nitroalkanes On-Demand (in Situ) Using Peracetic Acid-Mediated Oxidation in a PFA Pipes-in-Series Reactor". supporting information. p. 971 - 977. Retrieved 2018/08/28.