Diethyl (4-Chlorobenzyl)phosphonate - ≥97%(GC) , CAS No.39225-17-7

CAS: 39225-17-7 Cat. No.: D155198 Molecular Weight: 262.67 EC Number: 254-365-8

GRADE & PURITY ≥97%(GC)

Synonyms

INDAZOLE-7-BORONIC ACID PINACOL ESTER | F16708 | AKOS015850309 | FT-0624868 | NSC202843 | NSC-202843 | D3335 | 0HV6QW8F6X | SCHEMBL917064 | 4-chlorobenzyl-phosphonic acid diethyl ester | 1-chloro-4-(diethoxyphosphorylmethyl)benzene | 2-TERT-BUTYLOXYCARBON

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

INDAZOLE-7-BORONIC ACID PINACOL ESTER | F16708 | AKOS015850309 | FT-0624868 | NSC202843 | NSC-202843 | D3335 | 0HV6QW8F6X | SCHEMBL917064 | 4-chlorobenzyl-phosphonic acid diethyl ester | 1-chloro-4-(diethoxyphosphorylmethyl)benzene | 2-TERT-BUTYLOXYCARBON

Specifications & Purity

≥97%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥97%(GC)

Names and Identifiers

• Pubchem Sid: 488187171
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187171
• Canonical Smiles: CCOP(=O)(CC1=CC=C(C=C1)Cl)OCC
• IUPAC Name: 1-chloro-4-(diethoxyphosphorylmethyl)benzene
• InChIKey: BVQPVBZRJSFOEZ-UHFFFAOYSA-N
• INCHI: 1S/C11H16ClO3P/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)Cl)OCC
• WGK Germany: 3
• Molecular Weight: 262.67
• Reaxy-Rn: 1346690
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1346690&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: Chlorobenzenes
• Alternative Parents: Dialkyl alkylphosphonates Phosphonic acid esters Aryl chlorides Organopnictogen compounds Organophosphorus compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dialkyl alkylphosphonate - Chlorobenzene - Phosphonic acid diester - Aryl chloride - Aryl halide - Phosphonic acid ester - Organophosphonic acid derivative - Organic oxygen compound - Organophosphorus compound - Organooxygen compound - Organochloride - Hydrocarbon derivative - Organohalogen compound - Organic oxide - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
• 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: 1.51
• Flash Point(°F): >230 °F
• Flash Point(°C): >110 °C
• Boil Point(°C): 180°C/3mmHg(lit.)
• Molecular Weight: 262.670 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 262.053 Da
• Monoisotopic Mass: 262.053 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

References

1. Yanfang Ren, Yunqi Wang, Yan Fang, Xiaohong Jiang, Meng Li, Ke Cheng, Zuliang Du.  (2025)  Robust ZnMgO Capped with Benzyl-Phosphonic Acid as Armor Layer Enables Efficient and Stable Quantum Dot Light-Emitting Diodes.  Advanced Optical Materials,      [PMID:] [10.1002/adom.202501388]