p-Tolyl Isothiocyanate - ≥98%(GC) , CAS No.622-59-3

CAS: 622-59-3 Cat. No.: P160464 Molecular Weight: 149.21 Beilstein Registry Number: 386032 EC Number: 210-745-5 PubChem CID: 12149

GRADE & PURITY ≥98%(GC)

Synonyms

A833681 | 1-Isothiocyanato-4-methylbenzene | 1-isothiocyanato-4-methyl-benzene | 43U6A59KGV | 4methylphenyl isothiocyanate | 4-Methylphenyl isothiocyanate | p-tolylisothiocyanate | D91139 | EN300-18201 | 4-Tolylisothiocyanate | MFCD00004813 | p-Tolyl isot

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

product description：

p-Tolyl isothiocyanate reacts with 6-hydroxy-2,4,5-triaminopyrimidine or with 4,5,6-triaminopyrimidine in DMF and triethylamine to yield 2,4-diamino-5-(p-tolylthioureido)aminopyrimidin-6-one and 4,6-diamino-5-(tolylthioureido)aminopyrimidine, respectively.

application：

p-Tolyl isothiocyanate has been used:

in the preparation of 6-[1-amino-3-(p-tolyl)-thiourea]-2-ethylbenzo[de]isoquinoline-1,3-dione

as capping agent to cap the N-terminal ends of polypeptides

Specifications

Synonyms

A833681 | 1-Isothiocyanato-4-methylbenzene | 1-isothiocyanato-4-methyl-benzene | 43U6A59KGV | 4methylphenyl isothiocyanate | 4-Methylphenyl isothiocyanate | p-tolylisothiocyanate | D91139 | EN300-18201 | 4-Tolylisothiocyanate | MFCD00004813 | p-Tolyl isot

Specifications & Purity

≥98%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 504752269
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752269
• Canonical Smiles: CC1=CC=C(C=C1)N=C=S
• IUPAC Name: 1-isothiocyanato-4-methylbenzene
• InChIKey: ABQKHKWXTUVKGF-UHFFFAOYSA-N
• INCHI: 1S/C8H7NS/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3
• Isomeric SMILES: CC1=CC=C(C=C1)N=C=S
• WGK Germany: 3
• RTECS: NX9500000
• PubChem CID: 12149
• Molecular Weight: 149.21
• Beilstein: 386032

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Toluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Toluenes
• Alternative Parents: Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Toluene - 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 toluenes. These are compounds containing a benzene ring which bears a methane group.
• 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(non-human)

Leishmania donovani (89745 Activities)

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

Trypanosoma cruzi (99888 Activities)

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

Trypanosoma brucei rhodesiense (7991 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Decompose in water.
• Sensitivity: Moisture sensitive
• Refractive Index: 1.63
• Flash Point(°F): 224.6 °F
• Flash Point(°C): 107 °C
• Boil Point(°C): 237 °C
• Melt Point(°C): 26 °C
• Molecular Weight: 149.210 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 149.03 Da
• Monoisotopic Mass: 149.03 Da
• Topological Polar Surface Area: 44.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 141.000
• 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. Zhang Hao-Tian, Niu Ming-Xin, Zhang Qi, Hu Chen-Yang, Pang Xuan.  (2023)  Facile Synthesis of Polyisothioureas via Alternating Copolymerization of Aziridines and Isothiocayanates.  CHINESE JOURNAL OF POLYMER SCIENCE,      [PMID:] [10.1007/s10118-023-3048-6]