Thiochroman-4-ol

Base Information

• Chemical Name: Thiochroman-4-ol
• CAS No.: 40316-60-7
• Molecular Formula: C9H10 O S
• Molecular Weight: 166.244
• Hs Code.: 2932999099
• European Community (EC) Number: 254-880-8
• NSC Number: 654114
• DSSTox Substance ID: DTXSID40960750
• Nikkaji Number: J17.853E
• ChEMBL ID: CHEMBL1974841
• Mol file: 40316-60-7.mol

Synonyms:Thiochroman-4-ol;40316-60-7;3,4-Dihydro-2H-1-benzothiopyran-4-ol;4-Thiochromanol;3,4-dihydro-2H-thiochromen-4-ol;NSC654114;EINECS 254-880-8;NSC 654114;2H-1-Benzothiopyran-4-ol, 3,4-dihydro-;4-Thiochromanol #;SCHEMBL1478153;CHEMBL1974841;SCHEMBL12657420;DTXSID40960750;AKOS000249165;AKOS017269125;3,4-dihydro-2H-1-benzothiopyran4-ol;NSC-654114;NCI60_018817;CS-0252528;FT-0619523;EN300-60680;Z57085790

Chemical Property of Thiochroman-4-ol

Chemical Property:

• Vapor Pressure: 0.000995mmHg at 25°C
• Melting Point: 67-68 °C
• Boiling Point: 289.8°Cat760mmHg
• PKA: 13.79±0.20(Predicted)
• Flash Point: 141.3°C
• PSA: 45.53000
• Density: 1.252g/cm³
• LogP: 2.21580
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 166.04523611
• Heavy Atom Count: 11
• Complexity: 138

Purity/Quality:

98%Min ^*data from raw suppliers

3,4-dihydro-2H-1-benzothiopyran-4-ol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1CSC2=CC=CC=C2C1O

Technology Process of Thiochroman-4-ol

There total 33 articles about Thiochroman-4-ol 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: 99.0%

2,3-dihydro-4H-[1]benzothiopyran-4-one (3528-17-4) → (S)-3,4-dihydro-2H-thiochromen-4-ol (40316-60-7,120466-74-2,135818-63-2,135711-13-6)

Guidance literature:

With formic acid; [RuCl₂(hexamethylbenzene)]2; (S)-2-piperidinemethanethiol hydrochloride; triethylamine; at 30 ℃; for 24h; optical yield given as %ee; enantioselective reaction; Inert atmosphere;

DOI:10.1055/s-0029-1217349

Reference yield: 98.0%

2,3-dihydro-4H-[1]benzothiopyran-4-one (3528-17-4) → thiochroman-4-ol (40316-60-7)

Guidance literature:

With sodium tetrahydroborate; In ethanol; at 20 ℃; Inert atmosphere;

DOI:10.1021/ol2012617

Reference yield: 94.0%

→ thiochroman-4-ol (40316-60-7)

Guidance literature:

upstream raw materials:

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

(S)-3,4-dihydro-2H-thiochromen-4-ol

Triphenylsilyl chloride

thiochroman-4-yl acetate

Downstream raw materials:

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

(R)-3,4-dihydro-2H-thiochromen-4-ol

(S)-3,4-dihydro-2H-thiochromen-4-ol

C₂₇H₂₄OSSi

Refernces

• 1、 Aribi-Zouioueche, Louisa,Bra?a, Nabila,Merabet-Khelassi, Mounia,Toffano, Martial. "Practical access to (S)-heterocyclic aromatic acetates via CAL-B/Na2CO3-deacylation and Mitsunobu reaction protocol". . . Retrieved 2022/02/11.
• 2、 Kolcsár, Vanessza Judit,Sz?ll?si, Gy?rgy. "Mechanochemical, Water-Assisted Asymmetric Transfer Hydrogenation of Ketones Using Ruthenium Catalyst". . . Retrieved 2022/01/04.