Tetraethyl p-Xylylenediphosphonate - ≥95%(HPLC) , CAS No.4546-04-7

CAS: 4546-04-7 Cat. No.: T161844 Molecular Weight: 378.34 EC Number: 224-902-0 PubChem CID: 78303

GRADE & PURITY ≥95%(HPLC)

Synonyms

NSC 203064 | p-Bis(diethoxyphosphono)xylene | p-Xylylenediphosphonic Acid Tetraethyl Ester | NSC203064 | NSC-203064 | Spenitol | AS-70113 | SCHEMBL3375825 | Tetraethyl p-xylylenediphosphonate | SY050927 | tetraethyl (benzene-1,4-diyldimethanediyl)bis(phos

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

NSC 203064 | p-Bis(diethoxyphosphono)xylene | p-Xylylenediphosphonic Acid Tetraethyl Ester | NSC203064 | NSC-203064 | Spenitol | AS-70113 | SCHEMBL3375825 | Tetraethyl p-xylylenediphosphonate | SY050927 | tetraethyl (benzene-1, 4-diyldimethanediyl)bis(phos

Specifications & Purity

≥95%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥95%(HPLC)

Names and Identifiers

• Canonical Smiles: CCOP(=O)(CC1=CC=C(C=C1)CP(=O)(OCC)OCC)OCC
• IUPAC Name: 1,4-bis(diethoxyphosphorylmethyl)benzene
• InChIKey: XTKQUBKFKSHRPS-UHFFFAOYSA-N
• INCHI: 1S/C16H28O6P2/c1-5-19-23(17,20-6-2)13-15-9-11-16(12-10-15)14-24(18,21-7-3)22-8-4/h9-12H,5-8,13-14H2,1-4H3
• Isomeric SMILES: CCOP(=O)(CC1=CC=C(C=C1)CP(=O)(OCC)OCC)OCC
• PubChem CID: 78303
• Molecular Weight: 378.34
• Reaxy-Rn: 2952678

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: 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
• Description: 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

Chemical and Physical Properties

• Solubility: Soluble in water
• Boil Point(°C): 220°C/7mmHg
• Melt Point(°C): 73-78℃
• Molecular Weight: 378.340 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 12
• Exact Mass: 378.136 Da
• Monoisotopic Mass: 378.136 Da
• Topological Polar Surface Area: 71.100 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 374.000
• 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

References

1. Maowen Chen, Dong Wang, Menghuan Li, Ye He, Tingting He, Maohua Chen, Yan Hu, Zhong Luo, Kaiyong Cai.  (2022)  Nanocatalytic Biofunctional MOF Coating on Titanium Implants Promotes Osteoporotic Bone Regeneration through Cooperative Pro-osteoblastogenesis MSC Reprogramming.  ACS Nano,      [PMID:36106984] [10.1021/acsnano.2c07200]

2. Zhang Ge, Yao Meng, Cao Jing, Cui Yumeng, Jiao Yunhong, Zhang Zhaosheng, Pan Ye-Tang, Qu Hongqiang, Xu Jianzhong.  (2025)  A graphene@MOFs hybrid based on mechanical force and with the help of a phosphate-containing ligand was obtained for the high efficiency flame retardant of EP.  Advanced Composites and Hybrid Materials,  8  (4): (1-13).  [PMID:] [10.1007/s42114-025-01390-2]