Diethyl 2-bromobenzylphosphonate - ≥95% , CAS No.63909-55-7

CAS: 63909-55-7 Cat. No.: D1036634 Molecular Weight: 307.12 PubChem CID: 12703598

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOP(=O)(CC1=CC=CC=C1Br)OCC
• IUPAC Name: 1-bromo-2-(diethoxyphosphorylmethyl)benzene
• InChIKey: HOSRNZRYSLDCGZ-UHFFFAOYSA-N
• INCHI: 1S/C11H16BrO3P/c1-3-14-16(13,15-4-2)9-10-7-5-6-8-11(10)12/h5-8H,3-4,9H2,1-2H3
• Isomeric SMILES: CCOP(=O)(CC1=CC=CC=C1Br)OCC
• Alternate CAS: 63909-55-7
• PubChem CID: 12703598
• Molecular Weight: 307.12

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: Bromobenzenes
• Alternative Parents: Dialkyl alkylphosphonates Phosphonic acid esters Aryl bromides Organophosphorus compounds Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dialkyl alkylphosphonate - Phosphonic acid diester - Bromobenzene - Phosphonic acid ester - Aryl halide - Aryl bromide - Organophosphonic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Organooxygen compound - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as bromobenzenes. These are organic compounds containing a bromine atom attached 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

• Molecular Weight: 307.120 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 306.002 Da
• Monoisotopic Mass: 306.002 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 237.000
• 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