3694-57-3

Basic information

• Product Name: 4-METHOXYBENZYL ISOTHIOCYANATE
• Synonyms: 1-ISOTHIOCYANATOMETHYL-4-METHOXY-BENZENE;4-METHOXYBENZYL ISOTHIOCYANATE;P-METHOXYBENZYL ISOTHIOCYANATE;4-Methoxybenzylisothiocyanate, GC 96%;4-METHOXYBENZYL ISOTHIOCYANATE: 9%;4-METHOXYBENZYLISOTHIOCYANATE 96%;4-Methoxybenzyl isothiocyanate,96%;4-Methoxybenzyl isothiocyanate, 96% 5GR
• CAS NO: 3694-57-3
• Molecular Formula: C₉H₉NOS
• Molecular Weight: 179.24
• EINECS: -0
• Product Categories: Aromatics;Miscellaneous Reagents
• Mol File: 3694-57-3.mol
• Article Data: 26

Chemical Properties

• Boiling Point: 170-175 °C (16 mmHg)
• Flash Point: 132-133°C/0.7mm
• Appearance: White/Crystalline Powder and/or Chunks
• Density: 1.0872
• Vapor Pressure: 0.00338mmHg at 25°C
• Refractive Index: 1.591-1.598
• Storage Temp.: -20°C
• Solubility: DMSO, Ethyl Acetate (Slightly)
• Water Solubility: Hydrolyzes in water.
• Sensitive: Moisture Sensitive
• BRN: 2089549
• CAS DataBase Reference: 4-METHOXYBENZYL ISOTHIOCYANATE(CAS DataBase Reference)
• NIST Chemistry Reference: 4-METHOXYBENZYL ISOTHIOCYANATE(3694-57-3)
• EPA Substance Registry System: 4-METHOXYBENZYL ISOTHIOCYANATE(3694-57-3)

Safety Data

• Hazard Codes: Xn,Xi
• Statements: 36/37/38-20/21/22-43-36
• Safety Statements: 36/37/39-26-36/37
• RIDADR: 2810
• HazardClass: 6.1
• PackingGroup: III
• Hazardous Substances Data: 3694-57-3(Hazardous Substances Data)

Usage

Description

4-Methoxybenzyl isothiocyanate is a clear yellow liquid that serves as a crucial intermediate in the pharmaceutical industry. Its chemical structure allows it to be a versatile compound in the synthesis of various pharmaceutical products.

Uses

Used in Pharmaceutical Industry:
4-Methoxybenzyl isothiocyanate is used as a pharmaceutical intermediate for the synthesis of different drugs. Its unique chemical properties make it a valuable component in the development of new medications, contributing to the advancement of pharmaceutical research and drug discovery.
As a chemical intermediate, 4-Methoxybenzyl isothiocyanate plays a significant role in the production of various pharmaceutical compounds. Its versatility and reactivity in chemical reactions enable the creation of a wide range of therapeutic agents, addressing diverse medical needs and conditions.

InChI:InChI=1/C9H9NOS/c1-11-9-4-2-8(3-5-9)6-10-7-12/h2-5H,6H2,1H3

Upstream product

• 2393-23-9 4-methoxy-benzylamine 
• 499-27-4 glucoaubrietin 
• 540-72-7 sodium thiocyanide 
• 14181-51-2 (4-methoxybenzyl)dimethylsulphonium chloride 
• 2290-65-5 trimethylsilyl isothiocyanate 
• 2746-25-0 p-Methoxybenzyl bromide 
• 592-85-8 mercury(II) thiocyanate 
• 463-71-8 thiophosgene 
• 19927-28-7 p-methoxybenzyl thiocyanate 
• 46122-80-9 (4-methoxybenzyl)dimethylsulfonium 
• 75-15-0 carbon disulfide 
• 333-20-0 potassium thioacyanate 
• 824-94-2 p-methoxybenzyl chloride 
• 18494-82-1 2-(4-methoxy-benzyloxy)-tetrahydro-pyran 

Downstream Products

• 37412-64-9 1-(4-methoxybenzyl)thiourea 
• 22313-70-8 1,3-bis(4-methoxyphenylmethyl)thiourea 
• 24661-00-5 N-benzyl-N'-(4-methoxy-benzyl)-thiourea 
• 17737-14-3 C₁₃H₁₈N₄OS₂ 
• 134593-75-2 C₂₁H₂₇NO₄S 
• 158631-97-1 (3aS,3bS,6aR,7R,7aS)-7-Benzyloxymethyl-7-iodo-6-(4-methoxy-benzyl)-2,2-dimethyl-hexahydro-1,3,4-trioxa-6-aza-cyclopenta[a]pentalen-5-one 
• 19927-28-7 p-methoxybenzyl thiocyanate 
• 214400-60-9 1-{3-tert-Butyl-5-[3-(4-methoxy-benzyl)-thioureidomethyl]-benzyl}-3-(4-methoxy-benzyl)-thiourea 
• 915720-81-9 5-(4-methoxy-benzylamino)-thiazole-4-carboxylic acid methyl ester 
• 951307-29-2 1-(p-methoxybenzyl)-4-(p-hydroxybenzyl)imidazole-2-thione 
• 951307-30-5 1-(p-methoxybenzyl)-4-(p-hydroxybenzyl)imidazole 

Relevant articles and documents

4-Dimethylaminopyridine-catalyzed synthesis of isothiocyanates from amines and carbon disulfide

Isothiocyanates were synthesized by reactions between primary amines and CS2 in the presence of 4-dimethylaminopyridine as a catalyst and tert-butyl hydroperoxide as an oxidant. Various aryl, benzyl, alkyl, and hydroxyl amines were transformed into the corresponding isothiocyanates in 41–82% yields.

PREPARATION METHOD FOR AND INTERMEDIATE OF PYRROLO SIX-MEMBERED HETEROAROMATIC RING DERIVATIVE

Disclosed are an intermediate of a pyrrolo six-membered heteroaromatic ring derivative as a JAK inhibitor and a preparation method therefor, and a method for preparing a pyrrolo six-membered heteroaromatic ring derivative using the intermediate. The metho

Na2S2O8-mediated efficient synthesis of isothiocyanates from primary amines in water

We have developed two green, practical, and efficient procedures, including a one-pot one, to synthesize isothiocyanates from amines and carbon disulfide via desulfurization with sodium persulfate. Water is used as the solvent. Basic conditions are necessary for good chemoselectivity for isothiocyanates. Structurally diverse linear and branched alkyl amines and aryl amines are readily converted to isothiocyanates by the two procedures in satisfactory yields. Halogens, benzylic C-H bonds, methylthio, nitro, ester, alkenyl, electron-rich or -deficient (hetero)aryls, acetylenyl, and even phenolic and alcoholic hydroxyls are well tolerated. The one-pot procedure in water can also be used to realize the preparation of chiral isothiocyanates from chiral amines, and the modification of bioactive structures with free amino groups. In large-scale preparation, simple and practical purification procedures independent of column chromatography are developed.