Diethyl (4-Methylbenzyl)phosphonate - ≥98%(GC) , CAS No.3762-25-2

CAS: 3762-25-2 Cat. No.: D155199 Molecular Weight: 242.25 Beilstein Registry Number: 16(3)891

GRADE & PURITY ≥98%(GC)

Synonyms

KR7824QXJ2 | PHOSPHONIC ACID, P-((4-METHYLPHENYL)METHYL)-, DIETHYL ESTER | Diethyl-4-methylbenzylphosphonate, 97% | SR-01000883730 | SY048619 | Diethyl (4-methylbenzyl)phosphonate | MFCD00041385 | STL220386 | D90178 | EINECS 223-180-4 | Q27093201 | 1qw7 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

KR7824QXJ2 | PHOSPHONIC ACID, P-((4-METHYLPHENYL)METHYL)-, DIETHYL ESTER | Diethyl-4-methylbenzylphosphonate, 97% | SR-01000883730 | SY048619 | Diethyl (4-methylbenzyl)phosphonate | MFCD00041385 | STL220386 | D90178 | EINECS 223-180-4 | Q27093201 | 1qw7 |

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Canonical Smiles: CCOP(=O)(CC1=CC=C(C=C1)C)OCC
• IUPAC Name: 1-(diethoxyphosphorylmethyl)-4-methylbenzene
• InChIKey: QKGBKPZAXXBLJE-UHFFFAOYSA-N
• INCHI: 1S/C12H19O3P/c1-4-14-16(13,15-5-2)10-12-8-6-11(3)7-9-12/h6-9H,4-5,10H2,1-3H3
• Isomeric SMILES: CCOP(=O)(CC1=CC=C(C=C1)C)OCC
• WGK Germany: 3
• Molecular Weight: 242.25
• Beilstein: 16(3)891
• Reaxy-Rn: 2940626
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2940626&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Toluenes
• Alternative Parents: Dialkyl alkylphosphonates Phosphonic acid esters Organopnictogen compounds Organophosphorus compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dialkyl alkylphosphonate - Phosphonic acid diester - Toluene - Phosphonic acid ester - Organophosphonic acid derivative - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as toluenes. These are compounds containing a benzene ring which bears a methane 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

• Refractive Index: 1.5
• Flash Point(°F): 230 °F
• Flash Point(°C): 110 °C
• Boil Point(°C): 160°C/11mmHg(lit.)
• Molecular Weight: 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: 224.000
• 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