2-Phenyl-1,3-dithiane

Base Information

• Chemical Name: 2-Phenyl-1,3-dithiane
• CAS No.: 5425-44-5
• Molecular Formula: C10H12S2
• Molecular Weight: 196.337
• Hs Code.: 2934999090
• European Community (EC) Number: 226-568-1
• NSC Number: 12763
• UNII: 53TCS8B01P
• DSSTox Substance ID: DTXSID60202604
• Nikkaji Number: J102.195H
• Wikidata: Q83075916
• Mol file: 5425-44-5.mol

Synonyms:2-Phenyl-1,3-dithiane;5425-44-5;1,3-Dithiane, 2-phenyl-;m-DITHIANE, 2-PHENYL-;2-Phenyl-m-dithiane;2-phenyl-[1,3]dithiane;EINECS 226-568-1;NSC 12763;BRN 0130879;53TCS8B01P;C10H12S2;MFCD00006656;NSC-12763;5-19-01-00462 (Beilstein Handbook Reference);NSC12763;phenyl-1,3-dithian;2-phenyl-1,3-dithian;2-phenyl-1, 3-dithiane;UNII-53TCS8B01P;SCHEMBL24705;2-Phenyl-[1,3]-dithiane;DTXSID60202604;2-Phenyl-1,3-dithiane, 97%;AKOS024319038;CS-W015694;2-PHENYL-1,3-DITHIACYCLOHEXANE;AS-57478;LS-63128;SY235181;FT-0613303;P2660;10.14272/GXKPARDRBFURON-UHFFFAOYSA-N;D71190;A830068;doi:10.14272/GXKPARDRBFURON-UHFFFAOYSA-N

Chemical Property of 2-Phenyl-1,3-dithiane

Chemical Property:

• Appearance/Colour: 3335
• Vapor Pressure: 0.0004mmHg at 25°C
• Melting Point: 72-74 °C(lit.)
• Refractive Index: 1.615
• Boiling Point: 326.8 °C at 760 mmHg
• Flash Point: 158.3 °C
• PSA: 50.60000
• Density: 1.157 g/cm³
• LogP: 3.55530
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: acetone: soluble25mg/mL, clear, colorless to yellow
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 196.03804273
• Heavy Atom Count: 12
• Complexity: 124

Purity/Quality:

98%,99%, ^*data from raw suppliers

2-Phenyl-1,3-dithiane >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1CSC(SC1)C2=CC=CC=C2
• Uses: 2-Phenyl-1,3-dithiane is a versatile acyl anion equivalent and has been used in the preparation of benzaldehyde-1-d.

Technology Process of 2-Phenyl-1,3-dithiane

There total 51 articles about 2-Phenyl-1,3-dithiane 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%

benzaldehyde (100-52-7) → 2-Phenyl-[1,3]dithiane (5425-44-5)

Guidance literature:

In acetonitrile; at 80 ℃; for 8h; chemoselective reaction;

DOI:10.1021/ol403313h

Reference yield: 98.0%

1.3-propanedithiol (109-80-8) + benzaldehyde dimethyl acetal (1125-88-8) → 2-Phenyl-[1,3]dithiane (5425-44-5)

Guidance literature:

zirconium(IV) chloride; In dichloromethane; for 0.0333333h; Ambient temperature;

DOI:10.1055/s-1999-2609

Reference yield: 98.0%

1.3-propanedithiol (109-80-8) + 2-phenyl-1,3-dioxolane (936-51-6) → 2-Phenyl-[1,3]dithiane (5425-44-5)

Guidance literature:

With tetra-N-butylammonium tribromide; In tetrahydrofuran; at 20 ℃; for 0.08h;

DOI:10.1039/b402648a

upstream raw materials:

1.3-propanedithiol

benzaldehyde diethyldithioacetal

benzaldehyde

1,3 dithiane

Downstream raw materials:

(E)-1-(2-phenyl-1,3-dithian-2-yl)but-2-en-1-ol

(methyl-2' propanal-1'-yl-3')-2 phenyl-2 dithianne-1,3

(methyl-2' propene-1' hydroxy-3'-yl-3')-2 phenyl-2 dithianne-1,3

6-trimethylsiloxyhexanophenone

Refernces

• 1、 Ichihara, Shuta,Ishida, Moeka,Ito, Ryo,Kato, Ayumu,Monguchi, Yasunari,Nakamura, Shinji,Park, Kwihwan,Sajiki, Hironao,Takada, Hitoshi,Wakayama, Fumika,Yamada, Tsuyoshi,Yamada, Yutaro. "Esterification or Thioesterification of Carboxylic Acids with Alcohols or Thiols Using Amphipathic Monolith-SO3H Resin". . p. 2702 - 2710. Retrieved 2022/01/19.
• 2、 Khaef, Sepideh,Taherpour, Avat Arman,Yarie, Meysam,Zolfigol, Mohammad Ali. "Catalytic application of sulfamic acid-functionalized magnetic Fe3O4nanoparticles (SA-MNPs) for protection of aromatic carbonyl compounds and alcohols: Experimental and theoretical studies". . p. 44946 - 44957. Retrieved 2020/12/30.