3-(4-Nitrophenyl)adamantane-1-carboxylic acid

Base Information

• Chemical Name: 3-(4-Nitrophenyl)adamantane-1-carboxylic acid
• CAS No.: 7123-76-4
• Molecular Formula: C17H19 N O4
• Molecular Weight: 301.34
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID90372046
• Mol file: 7123-76-4.mol

Synonyms:3-(4-nitrophenyl)adamantane-1-carboxylic acid;7123-76-4;MFCD00188065;Maybridge1_006678;3-(4-nitrophenyl)-1-adamantanecarboxylic acid;Oprea1_000766;SCHEMBL3540640;HMS560H12;DTXSID90372046;AKOS001482970;AKOS016311712;CCG-251189;PS-10379;FT-0613696;A866474

Chemical Property of 3-(4-Nitrophenyl)adamantane-1-carboxylic acid

Chemical Property:

• Vapor Pressure: 4.44E-10mmHg at 25°C
• Melting Point: 197 °C
• Boiling Point: 481.4°C at 760 mmHg
• Flash Point: 198.4°C
• PSA: 83.12000
• Density: 1.387±0.06 g/cm3 (20 ºC 760 Torr)
• LogP: 4.04060
• Storage Temp.: 2-8°C
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 301.13140809
• Heavy Atom Count: 22
• Complexity: 489

Purity/Quality:

98%min ^*data from raw suppliers

3-(4-Nitrophenyl)adamantane-1-carboxylic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: R36/37/38:Irritating to eyes, respiratory system and skin.
• Safety Statements: S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39:Wear suitable g

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C2CC3(CC1CC(C2)(C3)C(=O)O)C4=CC=C(C=C4)[N+](=O)[O-]

Technology Process of 3-(4-Nitrophenyl)adamantane-1-carboxylic acid

There total 5 articles about 3-(4-Nitrophenyl)adamantane-1-carboxylic acid 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: 10.0%

1,4-di(3-carboxy-1-adamantyl)benzene (113392-33-9) → 3-(4-nitrophenyl)-1-adamantanecarboxylic acid (7123-76-4) + 2,5-di(3-carboxy-1-adamantyl)nitrobenzene

Guidance literature:

With nitric acid; In chloroform; for 2h; Heating;

Reference yield:

1-(4-nitrophenyl)adamantane (1459-49-0) → 3-(4-nitrophenyl)-1-adamantanecarboxylic acid (7123-76-4)

Guidance literature:

Multi-step reaction with 2 steps

1: Br₂

With bromine;

Reference yield:

1-phenyladamantane (780-68-7) → 3-(4-nitrophenyl)-1-adamantanecarboxylic acid (7123-76-4)

Guidance literature:

Multi-step reaction with 3 steps

1: aq. HNO₃, aq. H₂SO₄

2: Br₂

With sulfuric acid; bromine; nitric acid;

upstream raw materials:

1,4-di(3-carboxy-1-adamantyl)benzene

formic acid

3-Brom-1-<4-nitro-phenyl>-adamantan

1-(4-nitrophenyl)adamantane

Downstream raw materials:

1-<4-Nitro-phenyl>-adamantan-3-carbonsaeure-methylester

1-(p-Nitrophenyl)-3-trifluormethyladamantan

C₁₇H₁₈ClNO₃

3-(4-nitrophenyl)-1-adamantanecarbonitrile

Refernces