3-(4-Nitro-phenylsulfanyl)-pentane-2,4-dione

Base Information

• Chemical Name: 3-(4-Nitro-phenylsulfanyl)-pentane-2,4-dione
• CAS No.: 67302-30-1
• Molecular Formula: C₁₁H₁₁NO₄S
• Molecular Weight: 253.279
• European Community (EC) Number: 651-156-7
• Nikkaji Number: J3.522.007K
• Mol file: 67302-30-1.mol

Synonyms:67302-30-1;3-((4-nitrophenyl)thio)pentane-2,4-dione;3-[(4-NITROPHENYL)SULFANYL]PENTANE-2,4-DIONE;CBMicro_013285;3-(4-nitro-phenylsulfanyl)-pentane-2,4-dione;3-(4-nitrophenyl)sulfanylpentane-2,4-dione;SCHEMBL6421123;SMSF0004041;AKOS001030291;CB02844;NCGC00320116-01;BIM-0013129.P001;UPCMLD0ENAT0500-2479:001;3-[(4-nitrophenyl)thio]-2,4-pentanedione;AB01316879-02;Z56759117;F0049-0013

Chemical Property of 3-(4-Nitro-phenylsulfanyl)-pentane-2,4-dione

Chemical Property:

• Melting Point: 134 - 135 °C (ethanol)
• PSA: 105.26000
• LogP: 2.75670
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 253.04087901
• Heavy Atom Count: 17
• Complexity: 304

Purity/Quality:

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

3-(4-NITRO-PHENYLSULFANYL)-PENTANE-2,4-DIONE AldrichCPR ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(=O)C(C(=O)C)SC1=CC=C(C=C1)[N+](=O)[O-]

Technology Process of 3-(4-Nitro-phenylsulfanyl)-pentane-2,4-dione

There total 5 articles about 3-(4-Nitro-phenylsulfanyl)-pentane-2,4-dione 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:

3-chloropentane-2,4-dione (1694-29-7) + para-nitrobenzenethiol (1849-36-1) → 3-(4-nitro-phenylsulfanyl)-pentane-2,4-dione (67302-30-1)

Guidance literature:

With piperidine; In neat (no solvent); at 20 ℃; Milling; Green chemistry;

DOI:10.1002/jhet.2528

Reference yield:

sodium 4-nitrobenzenethiolate (13113-79-6) → 3-(4-nitro-phenylsulfanyl)-pentane-2,4-dione (67302-30-1)

Guidance literature:

With ethanol;

Reference yield:

p-nitrobenzoyl-(N-benzoyl)-iminosulfinyl chloride (60199-42-0) → 3-(4-nitro-phenylsulfanyl)-pentane-2,4-dione (67302-30-1)

Guidance literature:

Multi-step reaction with 2 steps

1: H(acac)

2: H(acac)

With acetylacetone;

upstream raw materials:

N-benzoyl p-nitrobenzenesulfenamide

3-chloropentane-2,4-dione

sodium 4-nitrobenzenethiolate

p-nitrobenzoyl-(N-benzoyl)-iminosulfinyl chloride

Downstream raw materials:

4,6-dimethyl-5-(4-nitro-phenylsulfanyl)-pyrimidin-2-ylamine