Thiochroman-4-one, oxime

Base Information

• Chemical Name: Thiochroman-4-one, oxime
• CAS No.: 15857-68-8
• Molecular Formula: C9H9 N O S
• Molecular Weight: 179.243
• Hs Code.: 2932999099
• European Community (EC) Number: 239-979-6
• NSC Number: 108687
• Nikkaji Number: J48.832A
• ChEMBL ID: CHEMBL3208126
• Mol file: 15857-68-8.mol

Synonyms:15857-68-8;(NZ)-N-(2,3-dihydrothiochromen-4-ylidene)hydroxylamine;Thiochroman-4-one, oxime;4H-1-Benzothiopyran-4-one, 2,3-dihydro-, oxime;2,3-Dihydro-4H-1-benzothiopyran-4-one oxime;NSC-108687;4H-1-Benzothiopyran-4-one, 2,3-dihydro-, oxime (9CI);MLS000085297;CHEMBL3208126;HMS1616M10;NSC108687;SMR000020035;(4Z)-2,3-dihydro-4H-thiochromen-4-one oxime;4H-1-Benzothiopyran-4-one,3-dihydro-, oxime

Chemical Property of Thiochroman-4-one, oxime

Chemical Property:

• Vapor Pressure: 2.54E-05mmHg at 25°C
• Melting Point: 98-100 °C
• Boiling Point: 344.3°Cat760mmHg
• PKA: 10.79±0.20(Predicted)
• Flash Point: 162°C
• PSA: 57.89000
• Density: 1.3g/cm³
• LogP: 2.36070
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 179.04048508
• Heavy Atom Count: 12
• Complexity: 193

Purity/Quality:

99% ^*data from raw suppliers

THIOCHROMAN-4-ONE OXIME Aldrich ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CSC2=CC=CC=C2C1=NO
• Isomeric SMILES: C\1CSC2=CC=CC=C2/C1=N\O

Technology Process of Thiochroman-4-one, oxime

There total 7 articles about Thiochroman-4-one, oxime 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: 96.0%

2,3-dihydro-4H-[1]benzothiopyran-4-one (3528-17-4) → thiochroman-4-one oxime (15857-68-8)

Guidance literature:

With pyridine; hydroxylamine hydrochloride; at 20 ℃; for 1.5h;

DOI:10.3987/COM-08-11629 DOI:10.1021/jo902177p

Reference yield: 78.0%

2,3-dihydro-4H-[1]benzothiopyran-4-one (3528-17-4) → (E)-thiochroman-4-one oxime (15857-68-8)

Guidance literature:

With hydroxylamine hydrochloride; sodium carbonate; In ethanol; water; at 60 - 65 ℃;

DOI:10.1021/jo800204n

Reference yield:

2,3-dihydro-4H-[1]benzothiopyran-4-one (3528-17-4) → thiochroman-4-one oxime (15857-68-8)

Guidance literature:

With hydroxylamine;

DOI:10.1039/jr9310001692

upstream raw materials:

2,3-dihydro-4H-[1]benzothiopyran-4-one

acide phenylthio-3 propanoique

thiophenol

3-(phenylthio)propionitrile

Downstream raw materials:

(E)-thiochroman-4-one O-benzyl oxime

Refernces

• 1、 Cai, Jin,Wang, Yuhong,Chen, Xixi,Ji, Min. "New class of benzothiophene morpholine analogues with high selectivity and affinity were designed and evaluated for anti-drug addiction". . p. 634 - 649. Retrieved 2022/03/01.
• 2、 Saha, Satyajit,Schneider, Christoph. "Directing group assisted nucleophilic substitution of propargylic alcohols via o -quinone methide intermediates: Br??nsted acid catalyzed, highly enantio- and diastereoselective synthesis of 7-alkynyl-12a-acetamido-substituted benzoxanthenes". supporting information. p. 648 - 651. Retrieved 2015/03/05.