Diphenyl 4-Bromo-α-chlorobenzylphosphonate - ≥95% , CAS No.189099-56-7

CAS: 189099-56-7 Cat. No.: D155193 Molecular Weight: 437.65 EC Number: 679-880-9

GRADE & PURITY ≥95%

Synonyms

Diphenyl [(4-bromophenyl)(chloro)methyl]phosphonate | 1-bromo-4-[chloro(diphenoxyphosphoryl)methyl]benzene | D90235 | J-012196 | AS-72518 | Diphenyl 4-Bromo-alpha-chlorobenzylphosphonate | AKOS015835691 | 4-Bromo-alpha-chlorobenzylphosphonic Acid Diphenyl

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

Diphenyl [(4-bromophenyl)(chloro)methyl]phosphonate | 1-bromo-4-[chloro(diphenoxyphosphoryl)methyl]benzene | D90235 | J-012196 | AS-72518 | Diphenyl 4-Bromo-alpha-chlorobenzylphosphonate | AKOS015835691 | 4-Bromo-alpha-chlorobenzylphosphonic Acid Diphenyl

Specifications & Purity

≥95%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488201043
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488201043
• Canonical Smiles: C1=CC=C(C=C1)OP(=O)(C(C2=CC=C(C=C2)Br)Cl)OC3=CC=CC=C3
• IUPAC Name: 1-bromo-4-[chloro(diphenoxyphosphoryl)methyl]benzene
• InChIKey: ZSYMFYMYJVSPDH-UHFFFAOYSA-N
• INCHI: 1S/C19H15BrClO3P/c20-16-13-11-15(12-14-16)19(21)25(22,23-17-7-3-1-4-8-17)24-18-9-5-2-6-10-18/h1-14,19H
• Isomeric SMILES: C1=CC=C(C=C1)OP(=O)(C(C2=CC=C(C=C2)Br)Cl)OC3=CC=CC=C3
• Molecular Weight: 437.65
• Reaxy-Rn: 7772824
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7772824&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: Phosphonic acid diesters Bromobenzenes Phosphonic acid esters Aryl bromides Organophosphorus compounds Organooxygen compounds Organochlorides Organobromides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Bromobenzene - Halobenzene - Phosphonic acid diester - Aryl bromide - Aryl halide - Phosphonic acid ester - Organophosphonic acid derivative - Organooxygen compound - Organochloride - Organobromide - Organohalogen compound - Organic oxide - Organic oxygen compound - Alkyl halide - Alkyl chloride - Organophosphorus compound - Hydrocarbon derivative - 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

• Sensitivity: Moisture sensitive.
• Melt Point(°C): 107°C(lit.)
• Molecular Weight: 437.600 g/mol
• XLogP3: 6.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 435.963 Da
• Monoisotopic Mass: 435.963 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 420.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1