4-Chlorophenyl Phosphorodichloridate - ≥97%(T) , CAS No.772-79-2

CAS: 772-79-2 Cat. No.: C154012 Formula: C₆H₄Cl₃O₂P Molecular Weight: 245.42 Beilstein Registry Number: 910754 EC Number: 212-254-1

GRADE & PURITY ≥97%(T)

Synonyms

SCHEMBL561706 | 4-Chlorophenyl dichloridophosphate # | EINECS 212-254-1 | UNII-7XWU93C7YN | 4-Chlorophenyl dichlorophosphate, 99% | AKOS015916706 | 4-Chlorophenyl dichlorophosphate | 4-Chlorophenylphosphoryl Dichloride | Phosphorodichloridic acid, 4-chlor

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

application：

4-Chlorophenyl phosphorodichloridate is used as phosphorylation agent. Reactant for preparation of antimicrobial agents, antioxidant agents, antitumor agents, nucleotide anti-viral prodrug.

Specifications

Synonyms

SCHEMBL561706 | 4-Chlorophenyl dichloridophosphate # | EINECS 212-254-1 | UNII-7XWU93C7YN | 4-Chlorophenyl dichlorophosphate, 99% | AKOS015916706 | 4-Chlorophenyl dichlorophosphate | 4-Chlorophenylphosphoryl Dichloride | Phosphorodichloridic acid, 4-chlor

Specifications & Purity

≥97%(T)

Storage

Argon charged,Room temperature

Shipped In

Normal

Purity

≥97%(T)

Names and Identifiers

• Pubchem Sid: 528760485
• Canonical Smiles: C1=CC(=CC=C1OP(=O)(Cl)Cl)Cl
• IUPAC Name: 1-chloro-4-dichlorophosphoryloxybenzene
• InChIKey: CCZMQYGSXWZFKI-UHFFFAOYSA-N
• INCHI: 1S/C6H4Cl3O2P/c7-5-1-3-6(4-2-5)11-12(8,9)10/h1-4H
• Isomeric SMILES: C1=CC(=CC=C1OP(=O)(Cl)Cl)Cl
• WGK Germany: 3
• Molecular Weight: 245.42
• Beilstein: 910754
• Reaxy-Rn: 910754
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=910754&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenoxy compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxy compounds
• Alternative Parents: Chlorobenzenes Phosphate esters Aryl chlorides Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Halobenzene - Chlorobenzene - Phosphoric acid ester - Organic phosphoric acid derivative - Aryl halide - Aryl chloride - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenoxy compounds. These are aromatic compounds contaning a phenoxy 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: Reacts with water.
• Sensitivity: Moisture sensitive
• Refractive Index: 1.54
• Flash Point(°F): 222.8 °F
• Flash Point(°C): 106°C(lit.)
• Boil Point(°C): 265°C(lit.)
• Molecular Weight: 245.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 243.901 Da
• Monoisotopic Mass: 243.901 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 185.000
• 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