(Chloromethyl)triphenylphosphonium chloride - ≥98% , CAS No.5293-84-5

CAS: 5293-84-5 Cat. No.: C153397 Molecular Weight: 347.22 Beilstein Registry Number: 3599780 EC Number: 226-139-9

GRADE & PURITY ≥98%

Synonyms

NSC 93980 | EINECS 226-139-9 | NSC93980 | NSC-93980 | AB88198 | (4-Chlorophenyl)methanamine # | SXYFAZGVNNYGJQ-UHFFFAOYSA-M | AKOS015833179 | A870869 | (Chloromethyl)triphenylphosphonium chliride | MFCD00011867 | DTXSID80967400 | (chloromethyl)triphenylph

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Used for corrosion inhibition of iron Reactant involved in: Acting as a potential electrophile Elimination reactions for the synthesis of linear alkynes Intramolecular nucleophilic vinylic substitution Homologation of aldehydes Endo-selective alkynol cycloisomerizatio.

Specifications

Synonyms

NSC 93980 | EINECS 226-139-9 | NSC93980 | NSC-93980 | AB88198 | (4-Chlorophenyl)methanamine # | SXYFAZGVNNYGJQ-UHFFFAOYSA-M | AKOS015833179 | A870869 | (Chloromethyl)triphenylphosphonium chliride | MFCD00011867 | DTXSID80967400 | (chloromethyl)triphenylph

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)[P+](CCl)(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]
• IUPAC Name: chloromethyl(triphenyl)phosphanium;chloride
• InChIKey: SXYFAZGVNNYGJQ-UHFFFAOYSA-M
• INCHI: 1S/C19H17ClP.ClH/c20-16-21(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;/h1-15H,16H2;1H/q+1;/p-1
• Isomeric SMILES: C1=CC=C(C=C1)[P+](CCl)(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]
• WGK Germany: 3
• RTECS: TA1882000
• Molecular Weight: 347.22
• Beilstein: 3599780
• Reaxy-Rn: 3599784
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3599784&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylphosphines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylphosphines and derivatives
• Alternative Parents: Organopnictogen compounds Organophosphorus compounds Organochlorides Organic chloride salts Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Triphenylphosphine - Phenylphosphine - Organopnictogen compound - Hydrocarbon derivative - Organic chloride salt - Organic salt - Organophosphorus compound - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylphosphines and derivatives. These are compounds containing a phenylphosphine, which consists of phosphine substituent bound to a phenyl 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

• Solubility: Solubility in Water almost transparency
• Sensitivity: Moisture sensitive
• Melt Point(°C): 262-264 °C
• Molecular Weight: 347.200 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 346.044 Da
• Monoisotopic Mass: 346.044 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 253.000
• 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: 2

XLogP3