2-(3-Nitrophenyl)ethanol

Base Information

• Chemical Name: 2-(3-Nitrophenyl)ethanol
• CAS No.: 52022-77-2
• Molecular Formula: C8H9NO3
• Molecular Weight: 167.164
• Hs Code.: 2906299090
• European Community (EC) Number: 257-611-2
• UNII: V42W5FXD0R
• DSSTox Substance ID: DTXSID3068700
• Nikkaji Number: J119.462C
• Wikidata: Q81995463
• Mol file: 52022-77-2.mol

Synonyms:2-(3-Nitrophenyl)ethanol;52022-77-2;3-Nitrophenethyl alcohol;3-Nitrobenzeneethanol;Benzeneethanol, 3-nitro-;2-(3-nitrophenyl)ethan-1-ol;m-Nitrophenethyl alcohol;.beta.-(m-Nitrophenyl)ethanol;V42W5FXD0R;EINECS 257-611-2;3-Nitrophenethyl alcoho;UNII-V42W5FXD0R;2-(3-nitro-phenyl)ethanol;SCHEMBL78754;2-(3-nitro-phenyl)-ethanol;2-(3-Nitrophenyl)ethanol #;3-Nitrophenethyl alcohol, 98%;DTXSID3068700;3-NITROPHENYLETHYL ALCOHOL;AMY4659;CCA02277;MFCD00010445;AKOS009157654;AS-58133;FT-0616256;4,7-DIMETHOXYBENZO-2,1,3-THIADIAZOLE;A50688;EN300-130089;A903816;Z1250886952

Chemical Property of 2-(3-Nitrophenyl)ethanol

Chemical Property:

• Vapor Pressure: 0.00171mmHg at 25°C
• Melting Point: 47-50 °C(lit.)
• Refractive Index: 1.577
• Boiling Point: 298 °C at 760 mmHg
• PKA: 14.65±0.10(Predicted)
• Flash Point: 142.8 °C
• PSA: 66.05000
• Density: 1.27 g/cm³
• LogP: 1.65280
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 167.058243149
• Heavy Atom Count: 12
• Complexity: 155

Purity/Quality:

98%,99%, ^*data from raw suppliers

3-Nitrophenethyl alcohol 98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])CCO
• Uses: 3-Nitrophenethyl alcohol has been employed as substrate to engineer nitrobenzene dioxygenase for the production of the highly potent antioxidant, hydroxytyrosol.

Technology Process of 2-(3-Nitrophenyl)ethanol

There total 11 articles about 2-(3-Nitrophenyl)ethanol 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%

1-nitro-3-vinyl-benzene (586-39-0,51209-60-0) → 2-(3-nitrophenyl)ethanol (52022-77-2)

Guidance literature:

With water; In acetonitrile; for 0.166667h; Quantum yield; Irradiation; var. cosolvent, var. H2O concentration, isotope effect (Φ_OH/Φ_OD);

DOI:10.1021/jo00267a023

Reference yield: 90.0%

methyl 3-nitrophenylacetate (10268-12-9) → 2-(3-nitrophenyl)ethanol (52022-77-2)

Guidance literature:

methyl 3-nitrophenylacetate; In tetrahydrofuran; methanol; at 0 - 20 ℃;

With water; In tetrahydrofuran; methanol;

Reference yield: 80.0%

2-(3-chlorophenyl)ethanol (5182-44-5) → 2-(3-nitrophenyl)ethanol (52022-77-2)

Guidance literature:

With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; t-BuBrettPhos; tris(3,5-dioxaheptyl)amine; sodium nitrite; In tert-butyl alcohol; at 130 ℃; for 24h; regioselective reaction;

DOI:10.1021/ja905768k

upstream raw materials:

2-(4-amino-3-nitrophenyl)ethanol

3-nitro-benzeneacetic acid

methanol

1-nitro-3-vinyl-benzene

Downstream raw materials:

2-(3-aminophenyl)ethan-1-ol

3-(2-Bromoethyl)nitrobenzene

formaldehyd

1-methyl-3-nitrobenzene

Refernces

• 1、 -. "SUBSTITUTED N-HYDROXYAMIDINOHETEROCYCLES AS MODULATORS OF INDOLEAMINE 2,3- DIOXYGENASE". . . Retrieved 2018/05/24.
• 2、 -. "N, N-disubstituted benzo-nitrogen heterocycles-2-amine compound and use thereof". Paragraph 0309-0312. . Retrieved 2016/10/09.