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

CAS: 4044-65-9 Cat. No.: P131498 Molecular Weight: 192.26 Beilstein Registry Number: 2414340 EC Number: 223-741-3

GRADE & PURITY ≥98%

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-

Storage

Room temperature,Argon charged,Desiccated,Cool

Shipped In

Normal

Overview

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.

Specifications

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

Room temperature, Argon charged, Desiccated, Cool

Shipped In

Normal

Action Type

INHIBITOR

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.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1N=C=S)N=C=S
• IUPAC Name: 1,4-diisothiocyanatobenzene
• InChIKey: OMWQUXGVXQELIX-UHFFFAOYSA-N
• INCHI: 1S/C8H4N2S2/c11-5-9-7-1-2-8(4-3-7)10-6-12/h1-4H
• 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=

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

Data sources

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

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 Ų
• 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

References

1. Li-Hong Ma, Hai-Bo Wang, Bi-Yun Fang, Fang Tan, Yuan-Cheng Cao, Yuan-Di Zhao.  (2017)  Visual detection of trace lead ion based on aptamer and silver staining nano-metal composite.  COLLOIDS AND SURFACES B-BIOINTERFACES,      [PMID:29247914] [10.1016/j.colsurfb.2017.12.011]

2. Jiyuan Liang, Yuxiang Wu, Cui Liu, Yuan-Cheng Cao, Jun’An Liu, Yongjun Lin.  (2016)  Preparation of high stable core/shell magnetic nanoparticles and application in Bacillus thuringiensis Cry1Ac proteins detection.  SENSORS AND ACTUATORS B-CHEMICAL,      [PMID:] [10.1016/j.snb.2016.10.147]

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,      [PMID:] [10.1007/s10118-024-3166-9]

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).  [PMID:39021529] [10.1038/s41378-024-00729-x]

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,      [PMID:38642036] [10.1021/acs.analchem.4c00365]

6. Wenhui Yan, Shijun Li, Jieyao Wang, Xingyu Ma, Mingxuan Zhang, Lei Li.  (2025)  Domino Polymerization toward Microporous Polythioureas for Selective Gold Recovery from Electronic Waste.  ACS Applied Polymer Materials,      [PMID:] [10.1021/acsapm.5c02365]

7. Maoyu Gao, Kai Feng, Xinmiao Zhang, Yiling Ruan, Guizhen Zhao, Huihui Liu, Xiaolian Sun.  (2023)  Nanoassembly with self-regulated magnetic thermal therapy and controlled immuno-modulating agent release for improved immune response.  JOURNAL OF CONTROLLED RELEASE,      [PMID:36948418] [10.1016/j.jconrel.2023.03.035]

8. Li Yan Mei, Zhang Ze Ping, Rong Min Zhi, Zhang Ming Qiu.  (2022)  Tailored modular assembly derived self-healing polythioureas with largely tunable properties covering plastics, elastomers and fibers.  Nature Communications,  13  (1): (1-10).  [PMID:35551199] [10.1038/s41467-022-30364-x]