Benzoic acid, 4-(((phenylamino)thioxomethyl)amino)-

Base Information

• Chemical Name: Benzoic acid, 4-(((phenylamino)thioxomethyl)amino)-
• CAS No.: 1223-42-3
• Molecular Formula: C₁₄H₁₂N₂O₂S
• Molecular Weight: 272.327
• European Community (EC) Number: 664-895-5
• DSSTox Substance ID: DTXSID60153566
• Wikidata: Q83020507
• ChEMBL ID: CHEMBL8950

Synonyms:1223-42-3;4-[(phenylcarbamothioyl)amino]benzoic acid;Benzoic acid, 4-(((phenylamino)thioxomethyl)amino)-;4-(3-phenylthioureido)benzoic acid;4-(((Phenylamino)thioxomethyl)amino)benzoic acid;4-{[(phenylamino)thioxomethyl]amino}benzoic acid;4-(phenylcarbamothioylamino)benzoic acid;CHEMBL8950;Oprea1_672163;MLS000697019;SCHEMBL11517919;DTXSID60153566;HMS2519A04;STK903340;AKOS002219529;NCGC00246612-01;SMR000237769;1-(2-carboxyphenyl)-3-phenyl-2-thiourea;CS-0338558;SR-01000009662;SR-01000009662-1;F0862-0558

Chemical Property of Benzoic acid, 4-(((phenylamino)thioxomethyl)amino)-

Chemical Property:

• Vapor Pressure: 6.95E-09mmHg at 25°C
• Melting Point: 360 °C
• Boiling Point: 450°Cat760mmHg
• PKA: 4.34±0.10(Predicted)
• Flash Point: 226°C
• PSA: 100.49000
• Density: 1.431g/cm³
• LogP: 3.48720
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 272.06194880
• Heavy Atom Count: 19
• Complexity: 321

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)NC(=S)NC2=CC=C(C=C2)C(=O)O

Technology Process of Benzoic acid, 4-(((phenylamino)thioxomethyl)amino)-

There total 1 articles about Benzoic acid, 4-(((phenylamino)thioxomethyl)amino)- 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:

→ N-(4-Carboxy-phenyl)-N'-phenyl-thioharnstoff (1223-42-3)

Guidance literature:

/BRN= 2841821/;

Reference yield:

N-(4-Carboxy-phenyl)-N'-phenyl-thioharnstoff (1223-42-3) → 4-[4-(4-chloro-phenyl)-2-oxo-thiazol-3-yl]-benzoic acid (72544-93-5)

Guidance literature:

Multi-step reaction with 2 steps

1: Br₂

2: (hydrolysis)

With bromine;

Reference yield:

N-(4-Carboxy-phenyl)-N'-phenyl-thioharnstoff (1223-42-3) + para-chloroacetophenone (99-91-2) → 4-[4-(4-chloro-phenyl)-2-phenylimino-thiazol-3-yl]-benzoic acid (72544-89-9)

Guidance literature:

With bromine;

Downstream raw materials:

4-[4-(4-chloro-phenyl)-2-phenylimino-thiazol-3-yl]-benzoic acid

4-[4-(4-chloro-phenyl)-2-oxo-thiazol-3-yl]-benzoic acid

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