m-Methoxybenzylisothiocyanate

Base Information

• Chemical Name: m-Methoxybenzylisothiocyanate
• CAS No.: 75272-77-4
• Molecular Formula: C9H9NOS
• Molecular Weight: 179.243
• Hs Code.: 2930909090
• European Community (EC) Number: 671-091-8
• UNII: J711Q1ZGCA
• DSSTox Substance ID: DTXSID70226235
• Nikkaji Number: J1.803.581B
• Wikidata: Q27281283
• ChEMBL ID: CHEMBL2228957
• Mol file: 75272-77-4.mol

Synonyms:3-methoxybenzyl isothiocyanate;m-methoxybenzylisothiocyanate

Chemical Property of m-Methoxybenzylisothiocyanate

Chemical Property:

• Vapor Pressure: 0.00347mmHg at 25°C
• Refractive Index: 1.544
• Boiling Point: 291.1 °C at 760 mmHg
• Flash Point: 129.8 °C
• PSA: 53.68000
• Density: 1.06 g/cm³
• LogP: 2.29800
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 179.04048508
• Heavy Atom Count: 12
• Complexity: 177

Purity/Quality:

98%Min ^*data from raw suppliers

3-Methoxybenzylisothiocyanate ^*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: COC1=CC=CC(=C1)CN=C=S

Technology Process of m-Methoxybenzylisothiocyanate

There total 5 articles about m-Methoxybenzylisothiocyanate 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) + 3-METHOXYBENZYLAMINE (5071-96-5) → 3-Methoxybenzyl isothiocyanate (75272-77-4)

Guidance literature:

With tert.-butylhydroperoxide; dmap; tetra-(n-butyl)ammonium iodide; In methanol; water; at 0 ℃;

DOI:10.1016/j.tetlet.2021.152868

Reference yield: 40.0%

3-METHOXYBENZYLAMINE (5071-96-5) + thiophosgene (463-71-8) → 3-Methoxybenzyl isothiocyanate (75272-77-4)

Guidance literature:

With calcium carbonate; In chloroform; water; at 20 ℃; for 16h;

DOI:10.1016/S0968-0896(03)00451-6

Reference yield:

3-METHOXYBENZYLAMINE (5071-96-5) → 3-Methoxybenzyl isothiocyanate (75272-77-4)

Guidance literature:

With potassium hydroxide; nachfolgendes Behandeln mit Chlorokohlensaeure-aethylester und wss. KOH;

DOI:10.1021/ja01590a052

upstream raw materials:

3-METHOXYBENZYLAMINE

thiophosgene

3-methoxy-benzaldehyde

carbon disulfide

Downstream raw materials:

1-(2-hydroxy-ethyl)-3-(3-methoxy-benzyl)-thiourea

3-METHOXYBENZYLAMINE

1-(3-methoxybenzyl)thiourea

Refernces

• 1、 Radulovi?, Niko S.,Deki?, Milan S.,Stojanovi?-Radi?, Zorica Z.. "Antimicrobial volatile glucosinolate autolysis products from Hornungia petraea (L.) Rchb. (Brassicaceae)". experimental part. p. 351 - 357. Retrieved 2012/07/16.
• 2、 Goodyer, Claire L. M.,Chinje, Edwin C.,Jaffar, Mohammed,Stratford, Ian J.,Threadgill, Michael D.. "Synthesis of N-benzyl- and N-phenyl-2-amino-4,5-dihydrothiazoles and thioureas and evaluation as modulators of the isoforms of nitric oxide synthase". . p. 4189 - 4206. Retrieved 2007/10/03.