Thiobenzoic acid

Base Information

• Chemical Name: Thiobenzoic acid
• CAS No.: 98-91-9
• Molecular Formula: C7H6OS
• Molecular Weight: 138.19
• Hs Code.: 29309070
• European Community (EC) Number: 202-712-9
• NSC Number: 66502
• UNII: GBG5RLO56N
• DSSTox Substance ID: DTXSID3059181
• Nikkaji Number: J60.351A
• Wikipedia: Thiobenzoic_acid
• Wikidata: Q27279013
• ChEMBL ID: CHEMBL1955873
• Mol file: 98-91-9.mol

Synonyms:Thiobenzoic acid;98-91-9;Benzenecarbothioic acid;Benzenecarbothioic S-acid;Benzoyl thiol;Monothiobenzoic acid;BENZOIC ACID, THIO-;benzothioic S-acid;Acido mercaptobenzoico;CCRIS 8913;Acido mercaptobenzoico [Italian];EINECS 202-712-9;UNII-GBG5RLO56N;NSC 66502;GBG5RLO56N;C7H6OS;CHEMBL1955873;NSC-66502;Thiobenzoic Acid (94per cent)(Benzenecarbothioic Acid);Thiobenzoicacid;thiobenzoate;Thiobenzoesaure;thiobenzoesyre-;benzothioicS-acid;thio-benzoic acid;thiobenzoic s-acid;BzSH;monothiolbenzoic acid;MFCD00004852;benzenecarbothioc acid;Benzenecarbothioic-acid-;Benzenecarbothioic S-acid #;SCHEMBL37017;DTXSID3059181;NSC66502;BDBM50366037;AKOS009031462;AKOS015839030;Thiobenzoic acid, technical grade, 90%;BS-42201;LS-38321;Thiobenzoic acid, technical, >=90% (T);CS-0197538;FT-0651866;T0195;EN300-19717;D78412;Q-201822;Q27279013

Chemical Property of Thiobenzoic acid

Chemical Property:

• Appearance/Colour: clear yellow to brown liquid
• Vapor Pressure: 0.104mmHg at 25°C
• Melting Point: 15-18 °C(lit.)
• Refractive Index: n20/D 1.605(lit.)
• Boiling Point: 222.05 °C at 760 mmHg
• PKA: 3.61±0.10(Predicted)
• Flash Point: 88.093 °C
• PSA: 55.87000
• Density: 1.166 g/cm³
• LogP: 1.75660
• Storage Temp.: 2-8°C
• Sensitive.: Air Sensitive
• Water Solubility.: insoluble
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 138.01393598
• Heavy Atom Count: 9
• Complexity: 106

Purity/Quality:

99.9% ^*data from raw suppliers

ThiobenzoicAcid(94%)(BenzenecarbothioicAcid) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-28-36-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)S

Technology Process of Thiobenzoic acid

There total 55 articles about Thiobenzoic 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: 94.0%

dibenzoyl disulfide (644-32-6) → thiobenzoic acid (98-91-9)

Guidance literature:

With sodium hydrogen telluride; In ethanol; 1.) 0 deg C, 2.) 40 deg C, 30 min;

Reference yield: 92.0%

benzoyl chloride (98-88-4) → thiobenzoic acid (98-91-9)

Guidance literature:

With LiSMgBr; In tetrahydrofuran; diethyl ether; cyclohexane; at 20 ℃; for 2h;

DOI:10.1021/ja068523f

Reference yield: 92.0%

1-benzoyl-1H-benzotriazole (4231-62-3) → thiobenzoic acid (98-91-9)

Guidance literature:

With sodium hydrogen sulfide; In water; at 20 ℃; for 3h; Solvent; Temperature; Green chemistry;

DOI:10.1016/j.tetlet.2019.06.061

upstream raw materials:

Thiobenzoic acid O-ethyl ester

dibenzyl disulphide

dibenzoyl disulfide

benzoic acid phenyl ester

Downstream raw materials:

benzoic acid methyl ester

N-Benzoylamino-dithiokohlensaeuremethylester

benzoyldithiocarbamic acid ethyl ester

phenyl thiobenzoate

Refernces

The conversion of L-beta-chloroalanine peptides to L-cysteine peptides.

10.1021/jo01347a030

The study explores the conversion of L-p-chloroalanine peptides to L-cysteine peptides using thio reagents such as thioacetate, thiobenzoate, and benzyl mercaptide in solvents like N,N-dimethylformamide or ethyl acetate. The researchers synthesized several di-, tri-, and penta-1-cysteine peptides through this method. The study also investigates the reaction of thio reagents with L-p-chloroalanine peptides, resulting in the formation of optically active L-cysteine peptides. The displacement of p-chloro groups by thioacetic acid was extended to peptides with the chloroalanine moiety between other amino acid residues in tripeptides and pentapeptides. The study provides detailed experimental procedures and analytical data for the synthesized compounds.

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