3-(Phenylthio)benzoic acid

Base Information

• Chemical Name: 3-(Phenylthio)benzoic acid
• CAS No.: 5537-72-4
• Molecular Formula: C13H10O2S
• Molecular Weight: 230.287
• Hs Code.: 2930909090
• European Community (EC) Number: 611-263-1
• NSC Number: 113994
• DSSTox Substance ID: DTXSID40203917
• Nikkaji Number: J308.056K
• Wikidata: Q83077358
• Mol file: 5537-72-4.mol

Synonyms:3-(Phenylthio)benzoic acid;5537-72-4;3-phenylsulfanylbenzoic acid;m-(Phenylthio)benzoic acid;NSC113994;NSC 113994;3-(phenylsulfanyl)benzoic acid;benzoic acid, 3-(phenylthio)-;SCHEMBL6778027;DTXSID40203917;NSC-113994

Chemical Property of 3-(Phenylthio)benzoic acid

Chemical Property:

• Vapor Pressure: 5.66E-08mmHg at 25°C
• Boiling Point: 424.8°C at 760 mmHg
• Flash Point: 210.7°C
• PSA: 62.60000
• Density: 1.31g/cm³
• LogP: 3.53600
• XLogP3: 4.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 230.04015073
• Heavy Atom Count: 16
• Complexity: 236

Purity/Quality:

95% ^*data from raw suppliers

3-(PHENYLSULFANYL)BENZOIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C(C=C1)SC2=CC=CC(=C2)C(=O)O

Technology Process of 3-(Phenylthio)benzoic acid

There total 5 articles about 3-(Phenylthio)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: 90.0%

→ 3-(phenylthio)benzoic acid (5537-72-4)

Guidance literature:

Reference yield: 82.0%

iodobenzene (591-50-4) + m-bromobenzoic acid (585-76-2) → 3-(phenylthio)benzoic acid (5537-72-4)

Guidance literature:

m-bromobenzoic acid; With copper(ll) sulfate pentahydrate; ethane-1,2-dithiol; potassium hydroxide; In water; dimethyl sulfoxide; at 100 ℃; for 8h; Inert atmosphere;

iodobenzene; In water; dimethyl sulfoxide; N,N-dimethyl-formamide; at 120 ℃; for 18h; Inert atmosphere;

DOI:10.1002/adsc.201400941

Reference yield: 57.0%

3-Carboxyphenylboronic acid (25487-66-5) + thiophenol (108-98-5) → 3-(phenylthio)benzoic acid (5537-72-4)

Guidance literature:

With 1,10-Phenanthroline; tetra(n-butyl)ammonium hydroxide; water; oxygen; copper(II) sulfate; In ethanol; at 25 ℃; for 24h;

DOI:10.1021/jo300100x

upstream raw materials:

4-nitrophenyl phenyl sulfide

m-bromobenzoic acid

copper(I) thiophenolate

3-Carboxyphenylboronic acid

Downstream raw materials:

3-benzenesulfonyl-benzoic acid

3-phenylsulfanylbenzamide

3-phenylsulfanyl-benzoic acid-(4-phenyl-phenacyl ester)

3-Phenyl-thio-benzoylchlorid