31088-81-0

Basic information

• Product Name: 1-tert-Butyl-4-isothiocyanatomethylbenzene
• Synonyms: 1-(1,1-Dimethylethyl)-4-(isothiocyanatomethyl)benzene;1-tert-Butyl-4-isothiocyanatomethylbenzene;4-tert-Butylbenzyl isothiocyanate
• CAS NO: 31088-81-0
• Molecular Formula: C₁₂H₁₅NS
• Molecular Weight: 205.3192
• Mol File: 31088-81-0.mol

Chemical Properties

• Boiling Point: 296.2°C at 760 mmHg
• Flash Point: 137.1°C
• Appearance: /
• Density: 0.96
• Vapor Pressure: 0.00257mmHg at 25°C
• Refractive Index: 1.527
• CAS DataBase Reference: 1-tert-Butyl-4-isothiocyanatomethylbenzene(CAS DataBase Reference)
• NIST Chemistry Reference: 1-tert-Butyl-4-isothiocyanatomethylbenzene(31088-81-0)
• EPA Substance Registry System: 1-tert-Butyl-4-isothiocyanatomethylbenzene(31088-81-0)

Safety Data

• Hazardous Substances Data: 31088-81-0(Hazardous Substances Data)

Usage

Uses

Used in Pharmaceutical Industry:
1-tert-Butyl-4-isothiocyanatomethylbenzene is used as an intermediate in the synthesis of various pharmaceuticals. Its unique structure allows it to be a key component in the development of new drugs, particularly those targeting specific biological pathways or receptors.
Used in Agrochemical Industry:
In the agrochemical sector, 1-tert-Butyl-4-isothiocyanatomethylbenzene serves as an intermediate for the production of pesticides and other crop protection agents. Its chemical properties make it suitable for creating compounds that can effectively control pests and diseases in agriculture.
Used in Organic Chemistry Research:
1-tert-Butyl-4-isothiocyanatomethylbenzene is utilized as a reagent in organic chemistry reactions, especially in the formation of carbon-sulfur bonds. Its reactivity and functional groups make it a valuable tool for researchers in the synthesis of complex organic molecules and the exploration of novel chemical reactions.

InChI:InChI=1/C12H15NS/c1-12(2,3)11-6-4-10(5-7-11)8-13-9-14/h4-7H,8H2,1-3H3

Upstream product

• 463-71-8 thiophosgene 
• 39895-55-1 4-(1,1-dimethylethyl)-benzenemethanamine 
• 96989-50-3 di-2-pyridyl thionocarbonate 
• 333-20-0 potassium thioacyanate 
• 18880-00-7 1-(bromomethyl)-4-(1,1-dimethylethyl)benzene 

Downstream Products

• 401907-70-8 C₂₁H₂₈FN₃O₄S₃ 
• 401907-26-4 1-(4-t-butylbenzyl)-3-(3-fluoro-4-methanesulfonylaminobenzyl)thiourea 
• 694529-13-0 N-(4-t-butylbenzyl)-N'-[(1R)-1-(4-nitrophenyl)ethyl]thiourea 
• 694529-17-4 N-(4-t-butylbenzyl)-N'-[(1R)-1-(4-aminophenyl)ethyl]thiourea 
• 694529-70-9 1-[1-(4-amino-phenyl)-propyl]-3-(4-tert-butyl-benzyl)-thiourea 
• 694529-15-2 N-(4-t-butylbenzyl)-N'-[(1S)-1-(4-nitrophenyl)ethyl]thiourea 

Relevant articles and documents

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A compound of the general formula (I) including its pharmaceutically acceptable acid addition salts wherein A is CHR9, wherein R9 is H, C1-C6 alkyl; n is 1-3; B is CHR10, wherein R10 is H, C1-C6 alkyl; m is 1 or 2; D is O or S or optionally NR16, wherein R16 is H, C1-C6 alkyl or C2-C6 acyl; E is CR11R12 or NR13, wherein R11 and R12 are, independent of each other, H or C1-C6 alkyl, R13 is H or C1-C6 alkyl; F is C1-C18 alkyl which may be mono- or di-unsaturated and/or substituted, is useful in treating and preventing pulmonary disease characterized by bronchoconstriction. Also disclosed are pharmaceutical compositions comprising the compound and methods for their manufacture.

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