2-[(2-Oxo-2-phenylethyl)thio]benzoic acid

Base Information

• Chemical Name: 2-[(2-Oxo-2-phenylethyl)thio]benzoic acid
• CAS No.: 25803-71-8
• Molecular Formula: C15H12O3S
• Molecular Weight: 272.324
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID80377843
• Wikidata: Q82167201
• ChEMBL ID: CHEMBL1451781
• Mol file: 25803-71-8.mol

Synonyms:25803-71-8;2-[(2-OXO-2-PHENYLETHYL)THIO]BENZOIC ACID;2-phenacylsulfanylbenzoic acid;2-(2-Oxo-2-phenyl-ethylsulfanyl)-benzoic acid;2-[(2-oxo-2-phenylethyl)sulfanyl]benzoic acid;CBDivE_005218;Oprea1_796900;MLS001167432;CHEMBL1451781;SCHEMBL11824136;DTXSID80377843;HMS1577P08;HMS2944I09;MFCD00425516;STK865690;AKOS000805781;LS-08809;SMR000640694;FT-0740654;EN300-235826;2-[(2-OXO-2-PHENYLETHYL)THIO]BENZOICACID;SR-01000396936;SR-01000396936-1;Z56757960;F0016-0042

Chemical Property of 2-[(2-Oxo-2-phenylethyl)thio]benzoic acid

Chemical Property:

• Melting Point: 177 °C
• Boiling Point: 455.9±30.0 °C(Predicted)
• PKA: 3.44±0.36(Predicted)
• PSA: 79.67000
• Density: 1.33±0.1 g/cm3(Predicted)
• LogP: 3.35980
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 272.05071541
• Heavy Atom Count: 19
• Complexity: 323

Purity/Quality:

99% ^*data from raw suppliers

2-[(2-Oxo-2-phenylethyl)thio]benzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)CSC2=CC=CC=C2C(=O)O

Technology Process of 2-[(2-Oxo-2-phenylethyl)thio]benzoic acid

There total 4 articles about 2-[(2-Oxo-2-phenylethyl)thio]benzoic 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: 99.1%

Thiosalicylic acid (147-93-3) + α-bromoacetophenone (70-11-1) → 2-[(2-oxo-2-phenylethyl)thio]-benzoic acid (25803-71-8)

Guidance literature:

With sodium acetate; In methanol; at 20 ℃; for 1h;

Reference yield:

α-bromoacetophenone (70-11-1) → 2-[(2-oxo-2-phenylethyl)thio]-benzoic acid (25803-71-8)

Guidance literature:

With ethanol;

Reference yield:

1-chloroacetophenone (532-27-4,108321-66-0,164322-25-2) + Thiosalicylic acid (147-93-3) → 2-[(2-oxo-2-phenylethyl)thio]-benzoic acid (25803-71-8)

Guidance literature:

With ethanol; sodium acetate;

upstream raw materials:

1-chloroacetophenone

Thiosalicylic acid

α-bromoacetophenone

Downstream raw materials:

2,2'-dithiobenzoic acid

2-Benzoyl-3-hydroxybenzothiophene

2-benzoylbenzothiophen-3(2H)-one 1,1-dioxide

2-benzoylbenzothiophen-3(2H)-one

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