2-Bromoethyl phenyl sulfide

Base Information

• Chemical Name: 2-Bromoethyl phenyl sulfide
• CAS No.: 4837-01-8
• Molecular Formula: C8H9BrS
• Molecular Weight: 217.129
• Hs Code.: 2930909090
• European Community (EC) Number: 225-422-4
• DSSTox Substance ID: DTXSID30197497
• Nikkaji Number: J31.960K
• Mol file: 4837-01-8.mol

Synonyms:2-Bromoethyl phenyl sulfide;4837-01-8;(2-Bromoethyl)(phenyl)sulfane;2-bromoethylsulfanylbenzene;((2-Bromoethyl)thio)benzene;[(2-Bromoethyl)sulfanyl]benzene;Benzene, [(2-bromoethyl)thio]-;2-Bromoethylthiobenzene;[(2-bromoethyl)thio]benzene;2-Phenylthioethyl bromide;2-bromoethylphenyl sulphide;1-phenylthio-2-bromoethane;2-BROMOethylphenYL SULFIDE;SCHEMBL1780869;(2-bromo-ethylsulfanyl)-benzene;DTXSID30197497;[(2-Bromoethyl)sulfanyl]benzene #;EINECS 225-422-4;MFCD00040826;AKOS000164177;BP-10473;B2085;CS-0206316;D88892;EN300-178309

Chemical Property of 2-Bromoethyl phenyl sulfide

Chemical Property:

• Vapor Pressure: 0.0185mmHg at 25°C
• Refractive Index: 1.604
• Boiling Point: 261.7 °C at 760 mmHg
• Flash Point: 112.1 °C
• PSA: 25.30000
• Density: 1.44g/cm³
• LogP: 3.17360
• Storage Temp.: Refrigerator
• Water Solubility.: Insoluble in water.
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 215.96083
• Heavy Atom Count: 10
• Complexity: 79.3

Purity/Quality:

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

2-Bromoethyl Phenyl Sulfide >97.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R36/38:Irritating to eyes and skin.
• Hazard Codes: R36/38:Irritating to eyes and skin.
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)SCCBr
• Uses: 2-Bromoethyl phenyl sulfide, is used to make other chemicals as well as pharmaceutical intermediate. It is also used as a application intermediate.

Technology Process of 2-Bromoethyl phenyl sulfide

There total 11 articles about 2-Bromoethyl phenyl sulfide 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-(phenylthio)ethanol (699-12-7) → 1-bromo-2-phenylthioethane (4837-01-8)

Guidance literature:

With carbon tetrabromide; Cu(tmp)(BINAP)BF₄; sodium bromide; In N,N-dimethyl-formamide; for 24h; UV-irradiation; Inert atmosphere;

DOI:10.3762/bjoc.14.251

Reference yield: 93.0%

(phenylthio)acetic acid (103-04-8) → 1-bromo-2-phenylthioethane (4837-01-8)

Guidance literature:

With trimethylsilyl bromide; 1,1,3,3-Tetramethyldisiloxane; indium tribromide; In chloroform; at 60 ℃; for 1h; Sealed tube; Inert atmosphere;

DOI:10.1021/ol302168q

Reference yield: 70.0%

sodium thiophenolate (930-69-8) + ethylene dibromide (106-93-4) → 1-bromo-2-phenylthioethane (4837-01-8)

Guidance literature:

In N,N-dimethyl-formamide; at 25 ℃; for 17h;

upstream raw materials:

2-(phenylthio)ethanol

sodium phenoxide

ethylene dibromide

thiophenol

Downstream raw materials:

2-(2-phenylsulfanyl-ethylamino)-ethanol

N,N-Diethyl-2-phenylthioethylamine

3,3-Diphenylpropyl-phenylsulfid

C₂₇H₂₄S

Refernces

• 1、 Breen, Douglas J.,Rack, Jeffrey J.,Schrage, Briana R.,Thapa Magar, Rajani,Ziegler, Christopher J.. "Slow 3MLCT Formation Prior to Isomerization in Ruthenium Carbene Sulfoxide Complexes". supporting information. p. 16120 - 16127. Retrieved 2021/11/13.
• 2、 Hock, Katharina J.,Mertens, Lucas,Metze, Friederike K.,Schmittmann, Clemens,Koenigs, Rene M.. "Difluoro- and trifluoro diazoalkanes-complementary approaches in batch and flow and their application in cycloaddition reactions". supporting information. p. 905 - 909. Retrieved 2017/08/14.