4-METHOXYBENZOYL ISOTHIOCYANATE

Base Information

• Chemical Name: 4-METHOXYBENZOYL ISOTHIOCYANATE
• CAS No.: 16778-84-0
• Molecular Formula: C9H7NO2S
• Molecular Weight: 193.226
• Hs Code.: 2930909090
• European Community (EC) Number: 671-080-8
• DSSTox Substance ID: DTXSID40168370
• Nikkaji Number: J1.835.723B
• Mol file: 16778-84-0.mol

Synonyms:p-Anisicacid, anhydride with isothiocyanic acid (6CI,8CI);4-Methoxybenzoylisothiocyanate;p-Anisoyl isothiocyanate;p-Methoxybenzoyl isothiocyanate;

Chemical Property of 4-METHOXYBENZOYL ISOTHIOCYANATE

Chemical Property:

• Vapor Pressure: 0.000535mmHg at 25°C
• Melting Point: 23 °C
• Refractive Index: 1.566
• Boiling Point: 312.3 °C at 760 mmHg
• Flash Point: 142.6 °C
• PSA: 70.75000
• Density: 1.16g/cm³
• LogP: 1.93820
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 193.01974964
• Heavy Atom Count: 13
• Complexity: 228

Purity/Quality:

98%Min ^*data from raw suppliers

4-Methoxybenzoylisothiocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC=C(C=C1)C(=O)N=C=S

Technology Process of 4-METHOXYBENZOYL ISOTHIOCYANATE

There total 19 articles about 4-METHOXYBENZOYL ISOTHIOCYANATE 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: 100.0%

ammonium thiocyanate + 4-methoxy-benzoyl chloride (100-07-2) → 4-methoxybenzoyl isothiocyanate (16778-84-0)

Guidance literature:

With PEG-400; In ethyl acetate; at 20 ℃;

Reference yield: 92.0%

ammonium thiocyanate (1147550-11-5) + tert-butyldimethylsilyl 4-methoxybenzoate → 4-methoxybenzoyl isothiocyanate (16778-84-0)

Guidance literature:

ammonium thiocyanate; With bromine; triphenylphosphine; In acetonitrile; at 20 ℃;

tert-butyldimethylsilyl 4-methoxybenzoate; In acetonitrile; at 20 ℃;

DOI:10.1081/SCC-120014983

Reference yield: 90.0%

ammonium thiocyanate (1147550-11-5) + C17H28O3Si (345647-25-8) → 4-methoxybenzoyl isothiocyanate (16778-84-0)

Guidance literature:

ammonium thiocyanate; With bromine; triphenylphosphine; In acetonitrile; at 20 ℃;

C₁₇H₂₈O₃Si; In acetonitrile; at 20 ℃;

DOI:10.1081/SCC-120014983

upstream raw materials:

4-methoxy-benzoyl chloride

lead(II) thiocyanate

potassium thioacyanate

sodium thiocyanide

Downstream raw materials:

N-(4,5-Dihydro-thiazol-2-yl)-4-methoxy-benzamide

4-(4-Methoxy-phenyl)-6,7-dihydro-thiazolo[3,2-a][1,3,5]triazine-2-thione

cyclopentenopyrimidine-2,4-dithiol

4-morpholine

Refernces

• 1、 Moradi, Ali Varasteh. "Solvent-free synthesis of functionalised indenothiazoles using four-component reactions of ninhydrin". . p. 403 - 405. Retrieved 2017.
• 2、 Abbas, Qamar,Abd-Rabboh, Hisham S. M.,Bahadur, Ali,Channar, Kashif Ali,Channar, Pervaiz Ali,Hassan, Mubashir,Iqbal, Shahid,Khan, Bilal Ahmad,Kim, Jung Min,Lal, Bhajan,Mahesar, Parvez Ali,Nawaz, Muhammad,Rajoka, Muhammad Shahid Riaz,Rashid, S. G.,Raza, Hussain,Saeed, Aamer,Shah, Mazloom,Siyal, Ali Nawaz,Ujan, Rabail. "Synthesis, kinetics and biological assay of some novel aryl bis-thioureas: A potential drug candidates for Alzheimer's disease". . . Retrieved 2021.
• 3、 Liu, Shuangshuang,Kang, Jing,Cao, Xiufang,Yue, Xiali. "Acylthiourea derivatives as colorimetric sensors for anions: Synthesis, characterization and spectral behaviors". . p. 471 - 477. Retrieved 2016.
• 4、 Lal, Bhajan,Badshah, Amin,Altaf, Ataf Ali,Tahir, Muhammad Nawaz,Ullah, Shafiq,Huq, Fazlul. "Study of new ferrocene incorporated N,N′-disubstituted thioureas as potential antitumour agents". . p. 1352 - 1360. Retrieved 2013.
• 5、 Gumus, Ilkay,Solmaz, Ummuhan,Binzet, Gun,Keskin, Ebru,Arslan, Birdal,Arslan, Hakan. "Supramolecular self-assembly of new thiourea derivatives directed by intermolecular hydrogen bonds and weak interactions: crystal structures and Hirshfeld surface analysis". . p. 169 - 198. Retrieved 2019.
• 6、 Ujan, Rabail,Saeed, Aamer,Ashraf, Saba,Channar, Pervaiz Ali,Abbas, Qamar,Rind, Mahboob Ali,Hassan, Mubashir,Raza, Hussain,Seo, Sung-Yum,El-Seedi, Hesham R.. "Synthesis, computational studies and enzyme inhibitory kinetics of benzothiazole-linked thioureas as mushroom tyrosinase inhibitors". . p. 7035 - 7043. Retrieved 2020/08/12.
• 7、 Ahmed, Atteeque,Ali, Omar M.,Ashraf, Zaman,Channar, Pervaiz Ali,El-Bahy, Zeinhom M.,Hassan, Mubashir,Khurshid, Asma,Raza, Hussain,Saeed, Aamer,Tehzeeb, Arfa,Ul-Hamid, Anwar. "Exploring amantadine derivatives as urease inhibitors: Molecular docking and structure–activity relationship (sar) studies". . . Retrieved 2021/12/09.