(Methoxycarbonylmethyl)triphenylphosphonium bromide - ≥98% , CAS No.1779-58-4

CAS: 1779-58-4 Cat. No.: M102920 Molecular Weight: 415.26 Beilstein Registry Number: 3812975 EC Number: 217-222-0

GRADE & PURITY ≥98%

Synonyms

NSC136109 | NSC-136109 | Phosphonium, (2-methoxy-2-oxoethyl)triphenyl-, bromide | VCWBQLMDSMSVRL-UHFFFAOYSA-M | (Methoxycarbonylmethyl)triphenylphosphonium bromide | MFCD00011801 | SCHEMBL509486 | (2-Methoxy-2-oxoethyl)triphenylphosphonium bromide | (2-me

Storage

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

NSC136109 | NSC-136109 | Phosphonium, (2-methoxy-2-oxoethyl)triphenyl-, bromide | VCWBQLMDSMSVRL-UHFFFAOYSA-M | (Methoxycarbonylmethyl)triphenylphosphonium bromide | MFCD00011801 | SCHEMBL509486 | (2-Methoxy-2-oxoethyl)triphenylphosphonium bromide | (2-me

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3.[Br-]
• IUPAC Name: (2-methoxy-2-oxoethyl)-triphenylphosphanium;bromide
• InChIKey: VCWBQLMDSMSVRL-UHFFFAOYSA-M
• INCHI: 1S/C21H20O2P.BrH/c1-23-21(22)17-24(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;/h2-16H,17H2,1H3;1H/q+1;/p-1
• Isomeric SMILES: COC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3.[Br-]
• WGK Germany: 3
• Molecular Weight: 415.26
• Beilstein: 3812975
• Reaxy-Rn: 3812975
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3812975&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: Methyl esters Monocarboxylic acids and derivatives Organopnictogen compounds Organophosphorus compounds Organic oxides Organic bromide salts Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Triphenylphosphine - Phenylphosphine - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organophosphorus compound - Organooxygen compound - Carbonyl group - Organic oxygen compound - Organic salt - Organic bromide salt - 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: Soluble in methanol(almost transparency).
• Sensitivity: Hygroscopic.
• Melt Point(°C): 165-170°C
• Molecular Weight: 415.300 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 414.038 Da
• Monoisotopic Mass: 414.038 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 345.000
• 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

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