4-[Oxido(oxo)(15N)(15N)azaniumyl]phenol

Base Information

• Chemical Name: 4-[Oxido(oxo)(15N)(15N)azaniumyl]phenol
• CAS No.: 103427-15-2
• Molecular Formula: C6H515NO3
• Molecular Weight: 140.104
• DSSTox Substance ID: DTXSID50574024
• Wikidata: Q82462899
• Mol file: 103427-15-2.mol

Synonyms:103427-15-2;4-[Oxido(oxo)(15N)(15N)azaniumyl]phenol;4-(~15~N)Nitrophenol;DTXSID50574024

Chemical Property of 4-[Oxido(oxo)(15N)(15N)azaniumyl]phenol

Chemical Property:

• PSA: 66.05000
• LogP: 1.82360
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 140.02397792
• Heavy Atom Count: 10
• Complexity: 123

Purity/Quality:

97% ^*data from raw suppliers

4-Nitrophenol-15N ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1[N+](=O)[O-])O
• Isomeric SMILES: C1=CC(=CC=C1[15N+](=O)[O-])O
• Uses: Labelled 4-Nitrophenol (N496945). 4-Nitrophenol-15N is used in the manufacturing of pharmaceuticals, fungicides, dyes.

Technology Process of 4-[Oxido(oxo)(15N)(15N)azaniumyl]phenol

There total 6 articles about 4-[Oxido(oxo)(15N)(15N)azaniumyl]phenol 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:

<15N>-p-nitrofluorobenzene (6407-12-1) → [(15)N]-p-nitrophenol (103427-15-2)

Guidance literature:

With sodium hydroxide; In water; dimethyl sulfoxide; at 90 - 95 ℃; for 0.333333h; Yield given;

DOI:10.1039/P29840001667

Reference yield:

sodium 2-[(tert-butyldiphenylsilyl)[(18)O]oxy]propyl [(14)N]-p-nitrophenyl phosphate (1093389-02-6) + sodium 2-hydroxypropyl p-nitrophenyl phosphate → [(14)N]-p-nitrophenol + [(15)N]-p-nitrophenol (103427-15-2)

Guidance literature:

With sodium nitrate; 1,3-bis(1,4,7-triazacyclonon-1-yl)-2-hydroxypropane dizinc(II); N-2-hydroxyethylpiperazine-N'-2-ethanesulfonic acid; In water; at 40 ℃; for 3.5h; pH=7.8; Reagent/catalyst; Kinetics; Reactivity; aq. buffer;

Reference yield:

C8H4(2)H3(15)NO4 → d(3)-acetic acid (1112-02-3) + [(15)N]-p-nitrophenol (103427-15-2)

Guidance literature:

With CHES buffer; at 25 ℃; Mechanism; pH 9.5, isotope effects, var. nucleophiles;

DOI:10.1021/ja00104a007

upstream raw materials:

<15N>-p-nitrofluorobenzene

phenol

sodium 2-[(tert-butyldiphenylsilyl)[⁽¹⁸⁾O]oxy]propyl [⁽¹⁴⁾N]-p-nitrophenyl phosphate

Downstream raw materials:

⁽¹⁸⁾O₂ nonbridge,⁽¹⁵⁾N-p-nitrophenyl methylphosphonate sodium