3'-Nitropropiophenone

Base Information

• Chemical Name: 3'-Nitropropiophenone
• CAS No.: 17408-16-1
• Molecular Formula: C9H9NO3
• Molecular Weight: 179.175
• Hs Code.: 2914700090
• European Community (EC) Number: 241-435-8
• NSC Number: 142328
• UNII: 2H7AZ76A5R
• DSSTox Substance ID: DTXSID10169758
• Nikkaji Number: J287.040A
• Wikidata: Q72495993
• Mol file: 17408-16-1.mol

Synonyms:3'-Nitropropiophenone;17408-16-1;1-(3-nitrophenyl)propan-1-one;3-Nitropropiophenone;m-Nitropropiophenone;1-Propanone, 1-(3-nitrophenyl)-;(3'-Nitropropiophenone);2H7AZ76A5R;EINECS 241-435-8;NSC-142328;3-Nitrophenyl Ethyl Ketone;NSC142328;m-nitropropio-phenone;3`-Nitropropiophenone;UNII-2H7AZ76A5R;SCHEMBL211017;(3-NITROPROPIOPHENONE);1-(3-nitrophenyl)propan-l-one;(3'-Nitropropiophenone), 98%;DTXSID10169758;PROPIOPHENONE, 3'-NITRO-;STR07553;STK257845;AKOS000112429;NSC 142328;PS-3422;1-(3-NITROPHENYL)-1-PROPANONE;AC-20421;FT-0616263;N0789;EN300-36950;W-111730;Z380864680

Chemical Property of 3'-Nitropropiophenone

Chemical Property:

• Appearance/Colour: light yellow or white crystalline powder
• Vapor Pressure: 0.0171mmHg at 25°C
• Melting Point: 98-101 °C
• Refractive Index: 1.548
• Boiling Point: 254.5 °C at 760 mmHg
• Flash Point: 106.3 °C
• PSA: 62.89000
• Density: 1.199 g/cm³
• LogP: 2.71070
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 179.058243149
• Heavy Atom Count: 13
• Complexity: 209

Purity/Quality:

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

3-nitro-1-phenylpropan-1-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi, Xn
• Hazard Codes: Xi,Xn
• Statements: 20/21/22-36/37/38
• Safety Statements: 22-24/25-36-26

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCC(=O)C1=CC(=CC=C1)[N+](=O)[O-]
• Uses: 3′-Nitropropiophenone was used to study the FTIR and FT Raman spectra in the regions 3500-100 cm(-1).

Technology Process of 3'-Nitropropiophenone

There total 9 articles about 3'-Nitropropiophenone 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: 52.0%

1-phenyl-propan-1-one (93-55-0) → 3'-nitropropiophenone (17408-16-1)

Guidance literature:

With nitric acid; at -45 ℃; for 1h;

DOI:10.1002/chem.201603022

Reference yield:

1-phenyl-propan-1-one (93-55-0) → 3'-nitropropiophenone (17408-16-1)

Guidance literature:

With nitric acid; at -10 - -5 ℃;

DOI:10.1021/jo01174a018 DOI:10.1021/jo01175a004

Reference yield:

1-phenyl-propan-1-one (93-55-0) → 3'-nitropropiophenone (17408-16-1) + 1-(2-nitrophenyl)propanone (17408-15-0) + 1-(4-nitrophenyl)propan-1-one (3758-70-1)

Guidance literature:

With oxygen; Nitrogen dioxide; ozone; In dichloromethane; at -10 ℃; for 6h; Yield given. Yields of byproduct given;

upstream raw materials:

1-phenyl-propan-1-one

3-nitrobenzonitrile

3-nitrobenzoic acid

propiophenone dimethyl acetal

Downstream raw materials:

1-(3-aminophenyl)-1-propanol

1-(3-amino-phenyl)-propan-1-one

3-propylaniline

3-methyl-2-(3-nitrophenyl)-1H-indole

Refernces

• 1、 Malmedy, Florence,Wirth, Thomas. "Stereoselective Ketone Rearrangements with Hypervalent Iodine Reagents". supporting information. p. 16072 - 16077. Retrieved 2016/10/30.
• 2、 Marques, Carlos Alberto,Selva, Maurizio,Tundo, Pietro. "Facile Hydrodehalogenation with H2 and Pd/C Catalyst under Multiphase Conditions. 2. Selectivity and Kinetics". . p. 3830 - 3837. Retrieved 2007/10/02.