Benzene, [(iodomethyl)thio]-

Base Information

• Chemical Name: Benzene, [(iodomethyl)thio]-
• CAS No.: 51849-22-0
• Molecular Formula: C7H7IS
• Molecular Weight: 250.103
• DSSTox Substance ID: DTXSID20446522
• Nikkaji Number: J1.444.841A
• Wikidata: Q82265190
• Mol file: 51849-22-0.mol

Synonyms:Benzene, [(iodomethyl)thio]-;51849-22-0;phenylthiomethyl iodide;(Iodomethyl)phenyl sulfide;SCHEMBL2777431;DTXSID20446522

Chemical Property of Benzene, [(iodomethyl)thio]-

Chemical Property:

• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 249.93132
• Heavy Atom Count: 9
• Complexity: 69.3

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)SCI

Technology Process of Benzene, [(iodomethyl)thio]-

There total 6 articles about Benzene, [(iodomethyl)thio]- 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%

phenylthiomethyl chloride (7205-91-6) → iodomethyl phenyl sulfide (51849-22-0)

Guidance literature:

With sodium iodide; In acetone; for 12h; Darkness;

DOI:10.1021/ja1073855

Reference yield: 85.0%

thiophenoxymethyl bis(dimethyl glyoximato)pyridine cobalt(III) → C6H5SCH2ONC(CH3)C(CH3)NOH (106019-52-7) + (4-I-C6H4SCH2) bis(dimethyl glyoximato)pyridine cobalt(III) + iodomethyl phenyl sulfide (51849-22-0)

Guidance literature:

With iodine; In chloroform; addn. of soln. of I2 in CHCl3 to soln. of Co-compd. in CHCl3 (darkness, room temp., N2 atmosphere, 45 min); concn., pouring into ether, filtration, washing (ether), chromy. (silica gel, CH2Cl2:MeOH:pyridine 90:9:1 vol/vol);

DOI:10.1016/S0020-1693(00)85262-7

Reference yield: 60.0%

trans-[chloro(phenylthiomethyl)bis(triphenylphosphine)platinum(II) (71520-84-8) → phenylthiomethyl chloride (7205-91-6) + diiodobis(triphenylphosphine)platinum(II) (23523-31-1,35085-01-9,35085-00-8) + (P(C6H5)3)2PtICl + iodomethyl phenyl sulfide (51849-22-0)

Guidance literature:

In chloroform-d1; byproducts: I2; addn. of halogen to soln. of complex; amts. of products detected by (1)H-NMR;

DOI:10.1016/S0022-328X(00)99112-5

upstream raw materials:

phenylthiomethyl chloride

dimethylketene

3,4-dihydro-isoquinoline 2-oxide

Iodine monochloride

Downstream raw materials:

methyl 3-oxo-5-(phenylthio)pentanoate

ethyl 3-<(phenylthio)methyl>-2,3,4,5-tetrahydro-2-oxo-1H-1-benzazepine-1-acetate

Non-2-ynylsulfanyl-benzene

(1S,4S,7aS)-4,7a-Dimethyl-4-phenylsulfanylmethyl-1-(tetrahydro-pyran-2-yloxy)-1,2,4,6,7,7a-hexahydro-inden-5-one