Diethyl (4-Fluorobenzyl)phosphonate - ≥98%(GC) , CAS No.63909-58-0

CAS: 63909-58-0 Cat. No.: D155186 Molecular Weight: 246.22

GRADE & PURITY ≥98%(GC)

Synonyms

FIYRZOAUPPNGAO-UHFFFAOYSA-N | Diethyl (p-fluorophenyl)methanephosphonate | PS-11187 | [(4-fluorophenyl)methyl]phosphonic acid diethyl ester | Diethyl(4-Fluorobenzyl)phosphonate | Diethyl 4-fluorobenzylphosphonate | SCHEMBL1489170 | SY051411 | 1-(diethoxyp

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

FIYRZOAUPPNGAO-UHFFFAOYSA-N | Diethyl (p-fluorophenyl)methanephosphonate | PS-11187 | [(4-fluorophenyl)methyl]phosphonic acid diethyl ester | Diethyl(4-Fluorobenzyl)phosphonate | Diethyl 4-fluorobenzylphosphonate | SCHEMBL1489170 | SY051411 | 1-(diethoxyp

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 504765956
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765956
• Canonical Smiles: CCOP(=O)(CC1=CC=C(C=C1)F)OCC
• IUPAC Name: 1-(diethoxyphosphorylmethyl)-4-fluorobenzene
• InChIKey: FIYRZOAUPPNGAO-UHFFFAOYSA-N
• INCHI: 1S/C11H16FO3P/c1-3-14-16(13,15-4-2)9-10-5-7-11(12)8-6-10/h5-8H,3-4,9H2,1-2H3
• Isomeric SMILES: CCOP(=O)(CC1=CC=C(C=C1)F)OCC
• WGK Germany: 3
• Molecular Weight: 246.22
• Reaxy-Rn: 2847849
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2847849&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Dialkyl alkylphosphonates Phosphonic acid esters Aryl fluorides Organophosphorus compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dialkyl alkylphosphonate - Phosphonic acid diester - Fluorobenzene - Phosphonic acid ester - Aryl halide - Aryl fluoride - Organophosphonic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Organooxygen compound - Organofluoride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring.
• 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

• Refractive Index: 1.48
• Flash Point(°F): >230 °F
• Flash Point(°C): >110 °C
• Boil Point(°C): 150°C/6mmHg(lit.)
• Molecular Weight: 246.210 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 246.082 Da
• Monoisotopic Mass: 246.082 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 229.000
• 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