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

CAS: 63909-55-7 Cat. No.: D1036634 Formula: C₁₁H₁₆BrO₃P Peso molecolare: 307.12 PubChem CID: 12703598

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

• Sorrisi canonici: 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
• Isomeri SMILES: CCOP(=O)(CC1=CC=CC=C1Br)OCC
• CAS alternativo: 63909-55-7
• PubChem CID: 12703598
• Peso molecolare: 307.12

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 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