(S)-(+)-1-(4-Bromophenyl)Ethyl Isothiocyanate

Base Information

• Chemical Name: (S)-(+)-1-(4-Bromophenyl)Ethyl Isothiocyanate
• CAS No.: 745784-02-5
• Molecular Formula: C₉H₈BrNS
• Molecular Weight: 242.139
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID20426980
• Mol file: 745784-02-5.mol

Synonyms:745784-02-5;(S)-(+)-1-(4-Bromophenyl)Ethyl Isothiocyanate;CID 7018281;1-BROMO-4-[(1S)-1-ISOTHIOCYANATOETHYL]BENZENE;DTXSID20426980;AKOS025295708;AG-G-96610;(S)-(-)-1-(4-BROMOPHENYL)ETHYL ISOTHIOCYANATE

Chemical Property of (S)-(+)-1-(4-Bromophenyl)Ethyl Isothiocyanate

Chemical Property:

• Vapor Pressure: 0.000771mmHg at 25°C
• Refractive Index: 1.6160
• Boiling Point: 316.2°C at 760 mmHg
• Flash Point: 145.1°C
• PSA: 44.45000
• Density: 1,44 g/cm3
• LogP: 3.61290
• Sensitive.: Moisture Sensitive
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 240.95608
• Heavy Atom Count: 12
• Complexity: 181

Purity/Quality:

99% ^*data from raw suppliers

(S)-(+)-1-(4-BROMOPHENYL)ETHYL ISOTHIOCYANATE 95.00% ^*data from reagent suppliers

Safty Information:

• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C1=CC=C(C=C1)Br)N=C=S
• Isomeric SMILES: C[C@@H](C1=CC=C(C=C1)Br)N=C=S

Technology Process of (S)-(+)-1-(4-Bromophenyl)Ethyl Isothiocyanate

There total 2 articles about (S)-(+)-1-(4-Bromophenyl)Ethyl Isothiocyanate 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: 72.0%

carbon disulfide (75-15-0,12122-00-8) + 1-(4-bromophenyl)ethylamine (24358-62-1) → 1-bromo-4-(1-isothiocyanate)ethylbenzene (745784-02-5)

Guidance literature:

With dicyclohexyl-carbodiimide; In dichloromethane; at -10 - 20 ℃; for 18h; Inert atmosphere;

DOI:10.1016/j.molstruc.2012.12.031

Reference yield: 62.0%

trimethylsilyl isothiocyanate (2290-65-5) + 1-bromo-4-ethylbenzene (1585-07-5) → 1-bromo-4-(1-isothiocyanate)ethylbenzene (745784-02-5)

Guidance literature:

With tetra-n-butylammonium perchlorate; In 1,2-dichloro-ethane; at 20 ℃; for 6h; chemoselective reaction; Inert atmosphere; Electrochemical reaction;

DOI:10.1021/acs.orglett.2c00415

Reference yield:

1-Bromo-4-((R)-1-isothiocyanato-ethyl)-benzene (745784-02-5) + N-(4-Amino-phenyl)-2-fluoro-benzamide (273384-72-8) → N-(4-{3-[(1R)-1-(4-Bromo-phenyl)-ethyl]-thioureido}-phenyl)-2-fluoro-benzamide

Guidance literature:

In acetonitrile; Heating;

DOI:10.1016/j.bmcl.2004.06.025

upstream raw materials:

carbon disulfide

1-(4-bromophenyl)ethylamine

trimethylsilyl isothiocyanate

1-bromo-4-ethylbenzene

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