3-(Diethoxyphosphoryloxy)-1,2,3-benzotriazin-4(3H)-one - ≥98% , CAS No.165534-43-0

CAS: 165534-43-0 Cat. No.: D100524 Molecular Weight: 299.22 EC Number: 628-030-5

GRADE & PURITY ≥98%

Synonyms

DEPBT | 3-diethoxyphosphoryloxy-1,2,3-benzotriazin-4(3h)-one | 3-(Diethoxy-phosphoryloxy)-1,2,3-benzo[d]triazin-4(3H)-one | C11H14N3O5P | 3-(diethoxyphosphoryloxy)-1,2,3-benzo-triazin-4(3H)-one | 3-(diethoxyphosphoryloxy)-1,2,3-benzotriazin-4-(3h)-one | 3

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

DEPBT | 3-diethoxyphosphoryloxy-1, 2, 3-benzotriazin-4(3h)-one | 3-(Diethoxy-phosphoryloxy)-1, 2, 3-benzo[d]triazin-4(3H)-one | C11H14N3O5P | 3-(diethoxyphosphoryloxy)-1, 2, 3-benzo-triazin-4(3H)-one | 3-(diethoxyphosphoryloxy)-1, 2, 3-benzotriazin-4-(3h)-one | 3

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

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: CCOP(=O)(OCC)ON1C(=O)C2=CC=CC=C2N=N1
• IUPAC Name: diethyl (4-oxo-1,2,3-benzotriazin-3-yl) phosphate
• InChIKey: AJDPNPAGZMZOMN-UHFFFAOYSA-N
• INCHI: 1S/C11H14N3O5P/c1-3-17-20(16,18-4-2)19-14-11(15)9-7-5-6-8-10(9)12-13-14/h5-8H,3-4H2,1-2H3
• Isomeric SMILES: CCOP(=O)(OCC)ON1C(=O)C2=CC=CC=C2N=N1
• WGK Germany: 3
• Molecular Weight: 299.22
• Reaxy-Rn: 7489262
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7489262&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzo-1,2,3-triazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzo-1,2,3-triazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzo-1,2,3-triazines
• Alternative Parents: Triazinones Dialkyl phosphates Benzenoids 1,2,3-triazines Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-1,2,3-triazine - Triazinone - Dialkyl phosphate - Organic phosphoric acid derivative - Phosphoric acid ester - Triazine - Alkyl phosphate - Benzenoid - 1,2,3-triazine - Heteroaromatic compound - Azacycle - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzo-1,2,3-triazines. These are organic compounds containing a 1,2,3-triazine ring fused 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

• Sensitivity: Moisture sensitive
• Melt Point(°C): 71-76℃
• Molecular Weight: 299.220 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 299.067 Da
• Monoisotopic Mass: 299.067 Da
• Topological Polar Surface Area: 89.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 420.000
• 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. Chang Liu, Shichang Zhang, Xinpeng Wang, Lifeng Chen, Xiangbiao Yin, Mohammed F. Hamza, Yuezhou Wei, Shunyan Ning.  (2024)  Preparation of Two Novel Stable Silica-Based Adsorbents for Selective Separation of Sr from Concentrated Nitric Acid Solution.  Metals,  14  (6): (627).  [PMID:] [10.3390/met14060627]

2. Shunyan Ning, Sizhi Xu, Jiaxu Zheng, Shichang Zhang, Xiangbiao Yin, WenLong Li, Yuezhou Wei, Lifeng Chen.  (2025)  Enhanced separation of palladium from simulative high-level liquid waste using a silica-supported polymer functionalized with aminopyridine.  DESALINATION,      [PMID:] [10.1016/j.desal.2025.119060]