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3-Chlorobenzyl isothiocyanate, with the molecular formula C8H6ClNS, is a colorless to light yellow liquid characterized by a pungent odor. It is a versatile chemical compound used as a reagent in organic synthesis, particularly for the production of pharmaceuticals and agrochemicals. Known for its strong irritant effects on the skin, eyes, and respiratory system, it requires careful handling. Moreover, it shows promise as an antiviral and antibacterial agent, with the ability to inhibit the growth of certain pathogens, making it a valuable compound in chemical and biological research.

3694-58-4

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3694-58-4 Usage

Uses

Used in Organic Synthesis:
3-Chlorobenzyl isothiocyanate is used as a reagent in organic synthesis for the production of pharmaceuticals and agrochemicals. Its unique chemical properties allow for the creation of a variety of compounds with potential applications in these industries.
Used in Pharmaceutical Industry:
3-Chlorobenzyl isothiocyanate is used as a key intermediate in the synthesis of various pharmaceutical compounds. Its versatility in organic synthesis enables the development of new drugs with potential therapeutic benefits.
Used in Agrochemical Industry:
In the agrochemical industry, 3-chlorobenzyl isothiocyanate is used as a reagent for the synthesis of agrochemicals, such as pesticides and herbicides. Its ability to form stable compounds with biological activity makes it a valuable component in the development of effective crop protection products.
Used as an Antiviral and Antibacterial Agent:
3-Chlorobenzyl isothiocyanate exhibits potential as an antiviral and antibacterial agent, with studies showing its ability to inhibit the growth of certain pathogens. This property makes it a promising candidate for the development of new antimicrobial agents to combat drug-resistant infections.
Used in Chemical and Biological Research:
Due to its unique chemical properties and potential applications, 3-chlorobenzyl isothiocyanate is widely used in chemical and biological research. It serves as a valuable tool for understanding the mechanisms of various chemical reactions and for exploring its potential uses in the development of new drugs and other chemical products.

Check Digit Verification of cas no

The CAS Registry Mumber 3694-58-4 includes 7 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 4 digits, 3,6,9 and 4 respectively; the second part has 2 digits, 5 and 8 respectively.
Calculate Digit Verification of CAS Registry Number 3694-58:
(6*3)+(5*6)+(4*9)+(3*4)+(2*5)+(1*8)=114
114 % 10 = 4
So 3694-58-4 is a valid CAS Registry Number.
InChI:InChI=1/C8H6ClNS/c9-8-3-1-2-7(4-8)5-10-6-11/h1-4H,5H2

3694-58-4SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 17, 2017

Revision Date: Aug 17, 2017

1.Identification

1.1 GHS Product identifier

Product name 3-Chlorobenzyl isothiocyanate

1.2 Other means of identification

Product number -
Other names 1-chloro-3-(isothiocyanatomethyl)benzene

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:3694-58-4 SDS

3694-58-4Relevant academic research and scientific papers

Application of sulfur-containing isocyanate compounds in growth inhibition of blue-green algae

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Paragraph 0042-0048; 0069-0073, (2020/04/29)

The invention relates to the application of sulfur-containing isocyanate compounds in the growth inhibition of blue-green algae. The compounds have structures as shown in a general formula I and a general formula II. In the general formula I, R1 represents a methyl group, a phenethyl group, a phenyl group, 4-methylpyridine or 3-methylpyridine. In the general formula II, M represents a carbonyl group, a methylene group and a methylene phenyl group; R3 represents hydrogen or chlorine; R4 represents oxygen, hydrogen, fluorine or chlorine; R5 represents oxygen, hydrogen, chlorine, a methyl group,fluorine, a benzene ring, bromine or a trifluoromethyl group; when R4 and R5 are oxygen, R4 and R5 are cyclized to form 1,3-dioxocyclopentene; R6 represents hydrogen, fluorine, bromine, a trifluoromethyl group, a methyl group and chlorine; and R7 represents hydrogen, a trifluoromethyl group, chlorine and bromine. The sulfur-containing isocyanate compounds with the structures as shown in the general formulas I and II provided by the invention have relatively good inhibition effect on blue-green algae, and can be used as an effective component of a blue-green algae algicide.

The synthesis of sulforaphane analogues and their protection effect against cisplatin induced cytotoxicity in kidney cells

Kim, Taejung,Kim, Young-Joo,Han, Im-Ho,Lee, Dahae,Ham, Jungyeob,Kang, Ki Sung,Lee, Jae Wook

supporting information, p. 62 - 66 (2015/02/19)

A series of sulforaphane analogues were synthesized with various amines by treatment of carbon disulfide followed by Boc2O and DMAP. These synthesized sulforaphane analogues were tested on cisplatin treated cultured LLC-PK1 kidney cell line. Among these analogues, several compounds including SF5 show a potent effect on kidney cell protection assay at the concentration of 2.5 μM. Further studies with compound SF5 revealed that the kidney cell protection effect was related by inhibiting the apoptosis pathway through JNK-p53-caspase apoptotic cascade. Compound SF5 may be considered as a promising candidate for the development of new kidney protection agent against drug induced acute kidney disease.

Novel derivatives of benzimidazole and imidazo-pyridine and their use as medicaments

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Page/Page column 12-14, (2008/06/13)

A compound of the formula wherein the substituents are as defined in the specification and pharmaceutical salts thereof having a good affinity for sub-types of melanocortin receptors making them useful for treating diseases in which such receptors are included such as pain, inflammatory conditions, etc.

Bronchorelaxing compounds

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Page/Page column 16, (2010/02/13)

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.

Synthesis and Octopaminergic Agonist Activity of 2-(Substituted benzylamino)-2-thiazolines

Hirashima, Akinori,Yoshii, Yutaka,Eto, Morifusa

, p. 1062 - 1065 (2007/10/02)

2-(Substituted benzylamino)-2-thiazolines (SBAT) were synthesized by a hydrochloric acid-catalyzed cyclization of the corresponding thioureas, using a reaction of 2-methylthio-2-thiazoline with substituted benzylamines or by alkylating 2-amino-2-thiazoline. 2-(Alkylthio)-2-thiazolines were obtained by alkylating 2-mercaptothiazoline.Most of the SBAT compounds activated adenylate cyclase in homogenates of cockroach ventral nerve cords; the effect of introducing substituents at the phenyl of the SBAT compounds on octopaminergic agonist activity was not significant. 2--2-thiazolines and 2-(alkylthio)-2-thiazolines were not significant octopaminergic agonists.Washing removed nearly all of the activity of one of the SBAT compounds, suggesting that the SBAT compounds bound reversibly to the octopaminergic receptor.

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