4-Bromo-2-fluorophenyl carbonochloridate - ≥95% , CAS No.1505703-48-9

CAS: 1505703-48-9 Cat. No.: B935660 Molecular Weight: 253.450 EC Number: 970-461-9

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1Br)F)OC(=O)Cl
• IUPAC Name: (4-bromo-2-fluorophenyl) carbonochloridate
• InChIKey: AWBIFSSEGLZDRJ-UHFFFAOYSA-N
• INCHI: 1S/C7H3BrClFO2/c8-4-1-2-6(5(10)3-4)12-7(9)11/h1-3H
• Molecular Weight: 253.450

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: Fluorobenzenes Bromobenzenes Enol esters Organic carbonic acids and derivatives Vinyl fluorides Vinyl bromides Fluoroalkenes Bromoalkenes Organooxygen compounds Organofluorides Organochlorides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Halobenzene - Fluorobenzene - Bromobenzene - Enol ester - Carbonic acid derivative - Fluoroalkene - Bromoalkene - Haloalkene - Vinyl halide - Vinyl fluoride - Vinyl bromide - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organochloride - Organobromide - 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

• Molecular Weight: 253.450 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 251.899 Da
• Monoisotopic Mass: 251.899 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 179.000
• 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