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p-Phenylene diisothiocyanate(PDITC) - 98%, high purity , CAS No.4044-65-9

5 Citations

COA

Grade & Purity:

≥98%

Cas Number: 4044-65-9
Molecular Weight: 192.26
Beilstein Registry Number: 2414340
EC Number: 223-741-3
MDL number: MFCD00004811
PubChem CID: 19958

In stock

Item Number

P131498

Grouped product items
SKU	Size	Availability	Price
P131498-1g	1g	3	$25.90
P131498-5g	5g	2	$96.90
P131498-25g	25g	3	$336.90
P131498-100g	100g	1	$1,210.90

Anthelmintic agent

View related series

Isothiocyanates (4) Parasite (997) Polymer / polymer reagent (675)

Basic Description

Synonyms	PDITC \| Bitoscanate [INN] \| Benzene 1,4-Diisothiocyanate \| Bitoscanatum [Latin] \| HSDB 6435 \| SBI-0207088.P001 \| 1,4-Diisothiocyanatobenzene \| 4-13-00-00174 (Beilstein Handbook Reference) \| HY-B1160 \| EINECS 223-741-3 \| InChI=1/C8H4N2S2/c11-5-9-7-1-2-8(4-
Specifications & Purity	≥98%
Biochemical and Physiological Mechanisms	Anthelmintic agent. Shows antiparasitic effects and inhibits carcinogenesis in vivo. Orally active .
Storage Temp	Argon charged
Shipped In	Normal
Note	Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.
Product Description	p-Phenylene diisothiocyanate can be used in various applications including the following: · Synthesis of hydroxamate containing chelators for labeling antibodies with 89Zr and 68Ga for imaging with positron emission tomography (immunoPET). · Synthesis of fluorescent chemosensors for Hg2+ sensing in living cells. · Synthesis of polythiourea derivatives as capacitor dielectric materials. · Synthesis of 4-isothiocyanato-4′-nitrodiphenylamine, an anthelmintic agent, popularly known as amoscanate.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Benzene and substituted derivatives
Alternative Parents	Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Monocyclic benzene moiety - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

LoVo (4724 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	1,4-diisothiocyanatobenzene
INCHI	InChI=1S/C8H4N2S2/c11-5-9-7-1-2-8(4-3-7)10-6-12/h1-4H
InChIKey	OMWQUXGVXQELIX-UHFFFAOYSA-N
Smiles	C1=CC(=CC=C1N=C=S)N=C=S
Isomeric SMILES	C1=CC(=CC=C1N=C=S)N=C=S
WGK Germany	3
RTECS	NX9150000
UN Number	2928
Packing Group	I
Molecular Weight	192.26
Beilstein	2414340
Reaxy-Rn	2414340
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2414340&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

8 results found

Lot Number	Certificate Type	Date	Item
A2517088	Certificate of Analysis	Jan 21, 2025	P131498
H2203549	Certificate of Analysis	May 07, 2024	P131498
H2203551	Certificate of Analysis	May 07, 2024	P131498
H2203550	Certificate of Analysis	May 07, 2024	P131498
E2411069	Certificate of Analysis	Jun 16, 2023	P131498
I2115179	Certificate of Analysis	Jun 16, 2023	P131498
I2115180	Certificate of Analysis	Jun 16, 2023	P131498
I2115181	Certificate of Analysis	Jun 16, 2023	P131498

Chemical and Physical Properties

Solubility	Hydrolyzes in water.
Sensitivity	Moisture sensitive.
Melt Point(°C)	129-131 °C
Molecular Weight	192.300 g/mol
XLogP3	4.700
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	191.982 Da
Monoisotopic Mass	191.982 Da
Topological Polar Surface Area	88.900 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	205.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

Citations of This Product

How to Cite Aladdin Scientific Products?

1. Li-Hong Ma, Hai-Bo Wang, Bi-Yun Fang, Fang Tan, Yuan-Cheng Cao, Yuan-Di Zhao. (2018) Visual detection of trace lead ion based on aptamer and silver staining nano-metal composite. COLLOIDS AND SURFACES B-BIOINTERFACES, 162 (415).
2. Jiyuan Liang, Yuxiang Wu, Cui Liu, Yuan-Cheng Cao, Jun’An Liu, Yongjun Lin. (2017) Preparation of high stable core/shell magnetic nanoparticles and application in Bacillus thuringiensis Cry1Ac proteins detection. SENSORS AND ACTUATORS B-CHEMICAL, 241 (758).
3. Yang Bo, Feng Hai-Jun, Ni Tian-Tian, Zhou Xiao-Rui, Xie Tao, Zheng Ning. (2024) Catalyst-free and Reprocessable Aromatic Polydithiourethanes. CHINESE JOURNAL OF POLYMER SCIENCE, (1-7).
4. Wang Zilun, Zhao Zeyu, Jin Suhan, Bian Feilong, Chang Ye, Duan Xuexin, Men Xiangdong, You Rui. (2024) Investigation of sorptive interactions between volatile organic compounds and supramolecules at dynamic oscillation using bulk acoustic wave resonator virtual sensor arrays. Microsystems & Nanoengineering, 10 (1): (1-10).
5. Ziheng Wei, Xiaoli Yang, Lingrui Xu, Lamu Benma, Danhong Wu, Hulie Zeng. (2024) Microsphere-Enhanced Fluorescence-Lightened Solid-Phase Hybridization Assay: The Strategy to Highly Selective Detection of Micro Ribonucleic Acids. ANALYTICAL CHEMISTRY, 96 (17): (6738-6745).

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