2-(3-Nitrophenyl)-2-oxoethyl thiocyanate

Base Information

• Chemical Name: 2-(3-Nitrophenyl)-2-oxoethyl thiocyanate
• CAS No.: 6097-22-9
• Molecular Formula: C9H6N2O3S
• Molecular Weight: 222.224
• Hs Code.: 2930909090
• European Community (EC) Number: 657-237-3
• DSSTox Substance ID: DTXSID80407659
• Nikkaji Number: J3.263.608J
• Wikidata: Q82212981
• Mol file: 6097-22-9.mol

Synonyms:6097-22-9;3-Nitrophenacyl thiocyanate;2-(3-Nitrophenyl)-2-oxoethyl thiocyanate;1-(3-Nitrophenyl)-2-thiocyanatoethanone;[2-(3-nitrophenyl)-2-oxoethyl] thiocyanate;1-(3-nitrophenyl)-2-thiocyanatoethan-1-one;2-(cyanosulfanyl)-1-(3-nitrophenyl)ethan-1-one;Oprea1_691942;DTXSID80407659;MFCD02063052;AKOS003349293;KA-0704;CS-0315770;FT-0635977;A832984;J-503170;thiocyanic acid [2-(3-nitrophenyl)-2-oxoethyl] ester;[2-(3-nitrophenyl)-2-oxidanylidene-ethyl] thiocyanate

Chemical Property of 2-(3-Nitrophenyl)-2-oxoethyl thiocyanate

Chemical Property:

• Vapor Pressure: 6.73E-06mmHg at 25°C
• Melting Point: 124-126°C
• Refractive Index: 1.624
• Boiling Point: 377.5 °C at 760 mmHg
• Flash Point: 182.1 °C
• PSA: 111.98000
• Density: 1.418 g/cm³
• LogP: 2.51498
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 222.00991323
• Heavy Atom Count: 15
• Complexity: 304

Purity/Quality:

98%Min ^*data from raw suppliers

2-(3-Nitrophenyl)-2-oxoethyl thiocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-(3-Nitrophenyl)-2-oxoethyl thiocyanate

There total 5 articles about 2-(3-Nitrophenyl)-2-oxoethyl thiocyanate 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: 92.0%

potassium thioacyanate (333-20-0) + 3'-nitro-2-bromoacetophenone (2227-64-7) → 1-(3-nitrophenyl)-2-thiocyanatoethanone (6097-22-9)

Guidance literature:

In isopropyl alcohol; at 20 ℃; for 3.5h; Inert atmosphere;

Reference yield:

2-chloro-1-(3-nitrophenyl)ethanone (99-47-8) + potassium thioacyanate (333-20-0) → 1-(3-nitrophenyl)-2-thiocyanatoethanone (6097-22-9)

Guidance literature:

With methanol;

DOI:10.1021/ja01876a055

Reference yield:

3-Nitroacetophenone (121-89-1) → 1-(3-nitrophenyl)-2-thiocyanatoethanone (6097-22-9)

Guidance literature:

Multi-step reaction with 2 steps

1: bromine / dichloromethane / 5 h / 20 °C

2: ethanol / 1 h / Reflux

With bromine; In ethanol; dichloromethane;

DOI:10.5012/bkcs.2012.33.1.111

upstream raw materials:

2-chloro-1-(3-nitrophenyl)ethanone

potassium thioacyanate

sodium thiocyanide

3'-nitro-2-bromoacetophenone

Downstream raw materials:

C₁₆H₉F₃N₄O₄S

C₁₆H₉ClN₄O₂S

C₁₇H₉F₃N₄O₂S

C₁₅H₉Cl₂N₃O₂S

Refernces

• 1、 -. "COLORED CURABLE RESIN COMPOSITION". Paragraph 0165. . Retrieved 2018/11/27.
• 2、 Baek, Seung-Hwa,Kim, Nakjeong,Kim, Seong Hwan,Park, Kwang Hwa,Jeong, Kyung-Chae,Park, Bae Keun,Kang, Nam Sook. "Inhibitory effect of 4-aryl 2-substituted aniline-thiazole analogs on growth of human prostate cancer LNCap cells". scheme or table. p. 111 - 114. Retrieved 2012/03/26.