Diethyl 1-phenylethyl phosphonate - ≥98% , CAS No.33973-48-7

CAS: 33973-48-7 Cat. No.: D357833 Summenformel: C₆H₅(CH₂)₂PO(OCH₂CH₃)₂ Molekulargewicht: 242.25

GRADE & PURITY ≥98%

Synonyms

Diethyl P-(1-phenylethyl)phosphonate | Diethyl 1-phenylethyl phosphonate, 98% | NSC220102 | NSC-220102 | Phosphonic acid, (1-phenylethyl)-, diethyl ester | 4-16-00-01097 (Beilstein Handbook Reference) | AKOS015889065 | FODNNPZZKXOLLX-UHFFFAOYSA-N | Diethy

Storage

Room temperature

Shipped In

Normal

Übersicht

Application

Reactant for: Carbanion oxidative nucleophilic substitution of hydrogen ；Base-catalyzed olefination

Specifications

Synonyme

Diethyl P-(1-phenylethyl)phosphonate | Diethyl 1-phenylethyl phosphonate, 98% | NSC220102 | NSC-220102 | Phosphonic acid, (1-phenylethyl)-, diethyl ester | 4-16-00-01097 (Beilstein Handbook Reference) | AKOS015889065 | FODNNPZZKXOLLX-UHFFFAOYSA-N | Diethy

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

• Kanonisches Lächeln: CCOP(=O)(C(C)C1=CC=CC=C1)OCC
• IUPAC Name: 1-diethoxyphosphorylethylbenzene
• InChIKey: FODNNPZZKXOLLX-UHFFFAOYSA-N
• INCHI: 1S/C12H19O3P/c1-4-14-16(13,15-5-2)11(3)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3
• Isomere SMILES: CCOP(=O)(C(C)C1=CC=CC=C1)OCC
• WGK Deutschland: 3
• RTECS: SZ9065000
• Molekulargewicht: 242.25
• Reaxy-Rn: 2940028
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2940028&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Organic phosphonic acids and derivatives
      • Subclass Phosphonic acid diesters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Organic phosphonic acids and derivatives
• Subclass: Phosphonic acid diesters
• Intermediate Tree Nodes: Not available
• Direct Parent: Dialkyl alkylphosphonates
• Alternative Parents: Phosphonic acid esters Benzene and substituted derivatives Organopnictogen compounds Organophosphorus compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dialkyl alkylphosphonate - Benzenoid - Phosphonic acid ester - Monocyclic benzene moiety - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Organooxygen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as dialkyl alkylphosphonates. These are compounds containing a phosphonic acid that is diesterified with alkyl groups, and the phosphorus atom is also directly attached to an alkyl 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

Chemische und physikalische Eigenschaften

• Brechungsindex: 1.496
• Flammpunkt (°F): >230 °F
• Flammpunkt (°C): >110 °C
• Siedepunkt (°C): 130° C at 0.6 mmHg
• Molekulargewicht: 242.250 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 242.107 Da
• Monoisotopic Mass: 242.107 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 226.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1