Trimethylphenylammonium Iodide - ≥99% , CAS No.98-04-4

CAS: 98-04-4 Cat. No.: T113597 Molecular Weight: 263.123 Beilstein Registry Number: 12(3)254 EC Number: 202-630-3 PubChem CID: 94135

GRADE & PURITY ≥99%

Synonyms

Benzenaminium,N,N-trimethyl-, iodide | BS-42319 | Phenyltrimethylammonium iodide | Squalene-2,3-epoxide | Ammonium, phenyltrimethyl-, iodide | CROTONIC ACID, HEXYL ESTER | N,N-Trimethylanilinium iodide | trans-3,7-Dimethyl-2,6-octadienyl phenylacetate | H

Storage

Room temperature

Shipped In

Normal

Overview

Application

Phenyltrimethylammonium iodide is an important raw material and intermediate used in organic synthesis, pharmaceuticals, dyes and agrochemicals；

Specifications

Synonyms

Benzenaminium, N, N-trimethyl-, iodide | BS-42319 | Phenyltrimethylammonium iodide | Squalene-2, 3-epoxide | Ammonium, phenyltrimethyl-, iodide | CROTONIC ACID, HEXYL ESTER | N, N-Trimethylanilinium iodide | trans-3, 7-Dimethyl-2, 6-octadienyl phenylacetate | H

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488186808
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186808
• Canonical Smiles: C[N+](C)(C)C1=CC=CC=C1.[I-]
• IUPAC Name: trimethyl(phenyl)azanium;iodide
• InChIKey: KKLAORVGAKUOPZ-UHFFFAOYSA-M
• INCHI: 1S/C9H14N.HI/c1-10(2,3)9-7-5-4-6-8-9;/h4-8H,1-3H3;1H/q+1;/p-1
• Isomeric SMILES: C[N+](C)(C)C1=CC=CC=C1.[I-]
• RTECS: BT2450000
• PubChem CID: 94135
• UN Number: 2811
• Molecular Weight: 263.123
• Beilstein: 12(3)254
• Reaxy-Rn: 3916752

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aniline and substituted anilines
• Alternative Parents: Quaternary ammonium salts Organopnictogen compounds Organic iodide salts Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aniline or substituted anilines - Quaternary ammonium salt - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic iodide salt - Organic salt - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
• 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)

KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

Discover Target: KDM4A

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

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

APOBEC3A Tchem Probable DNA dC->dU-editing enzyme APOBEC-3A (890 Activities)

Discover Target: APOBEC3A

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

APOBEC3G Tchem DNA dC->dU-editing enzyme APOBEC-3G (12481 Activities)

Discover Target: APOBEC3G

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

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water and methanol.
• Sensitivity: light sensitive&Moisture sensitive.
• Melt Point(°C): 227 °C
• Molecular Weight: 263.120 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 263.017 Da
• Monoisotopic Mass: 263.017 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 95.800
• 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: 2

XLogP3

References

1. Zhenghao Liu, Yiming Li, Zijing Chen, Chengyu Tan, Xiangjin Du, Fubo Tian, Jiangjian Shi, Huijue Wu, Yanhong Luo, Dongmei Li, Qingbo Meng.  (2024)  Synergistically Regulating CBD-SnO2/Perovskite Buried Interface for Efficient FAPbI3 Perovskite Solar Cells.  ADVANCED FUNCTIONAL MATERIALS,      [PMID:] [10.1002/adfm.202404173]

2. Guangya Zheng, Bin Song, Ling Xu, Song He, Jincong Pang, Hanchen Li, Tong Jin, Yuanpeng Shi, Zhiping Zheng, Guangda Niu, Haodi Wu, Jiang Tang.  (2025)  High-Performance X-ray Detection Made of Bismuth Perovskite Single Crystal Based on Hydrogen-Bond-Free and Interlayer-Spacing Engineering Strategies.  ACS Applied Materials & Interfaces,      [PMID:40391863] [10.1021/acsami.5c04169]