4-(Chloromethyl)phenyltrichlorosilane - ≥96% , CAS No.13688-90-9

CAS: 13688-90-9 Cat. No.: C336608 Molecular Weight: 260.01 Beilstein Registry Number: 3090295 EC Number: 237-203-0

GRADE & PURITY ≥96%

Synonyms

trichloro(4-chloromethylphenyl) silane | (p-Chloromethylphenyl)trichlorosilane | 4-(chloromethyl) phenyltrichlorosilane | trichloro-[4-(chloromethyl)phenyl]silane | Trichloro[4-(chloromethyl)phenyl]silane | MFCD00045268 | AS-66821 | (p-chloromethyl)phenyl

Storage

Room temperature

Shipped In

Normal

Overview

4-(Chloromethyl)phenyltrichlorosilane is used as a pharmaceutical intermediate.

Specifications

Synonyms

trichloro(4-chloromethylphenyl) silane | (p-Chloromethylphenyl)trichlorosilane | 4-(chloromethyl) phenyltrichlorosilane | trichloro-[4-(chloromethyl)phenyl]silane | Trichloro[4-(chloromethyl)phenyl]silane | MFCD00045268 | AS-66821 | (p-chloromethyl)phenyl

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1CCl)[Si](Cl)(Cl)Cl
• IUPAC Name: trichloro-[4-(chloromethyl)phenyl]silane
• InChIKey: YBYBQFPZMKPGPJ-UHFFFAOYSA-N
• INCHI: 1S/C7H6Cl4Si/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5H2
• Isomeric SMILES: C1=CC(=CC=C1CCl)[Si](Cl)(Cl)Cl
• Molecular Weight: 260.01
• Beilstein: 3090295
• Reaxy-Rn: 3090295
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3090295&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyl halides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl chlorides
• Alternative Parents: Organochlorosilanes Organic metalloid salts Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyl chloride - Organoheterosilane - Organochlorosilane - Organic metalloid salt - Hydrocarbon derivative - Organic salt - Organosilicon compound - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyl chlorides. These are organic compounds containing a benzene skeleton substituted with a chloromethyl 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

Chemical and Physical Properties

• Boil Point(°C): 142-144° C at 15 mmHg
• Molecular Weight: 260.000 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 259.896 Da
• Monoisotopic Mass: 257.899 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 137.000
• 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

XLogP3

References

1. Chengyu Shi, Yulei Zhang, Xinyuan Lu, Zaozhen He, Aizhao Pan, Gang Chang, Ling He.  (2022)  Highly-durable hydrophobic and adhesive coatings fabricated from graphene-grafted methacrylate copolymers.  JOURNAL OF APPLIED POLYMER SCIENCE,  139  (38): (e52917).  [PMID:] [10.1002/app.52917]

2. Wei Du, Bilin Zhang, Pengqi Guo, Guoning Chen, Chun Chang, Qiang Fu.  (2018)  Facile preparation of magnetic molecularly imprinted polymers for the selective extraction and determination of dexamethasone in skincare cosmetics using HPLC.  JOURNAL OF SEPARATION SCIENCE,  41  (11): (2441-2452).  [PMID:29542253] [10.1002/jssc.201701195]

3. Yanhui Wang, Linlin Yan, Guangyao Zheng.  (2024)  Magnetic Molecularly Imprinted Polymers with Hydrophilic Shells for the Selective Enrichment and Detection of Rosmarinic Acid in Aqueous Extraction.  Plants-Basel,  14  (1): (56).  [PMID:39795316] [10.3390/plants14010056]