O-(2,3,4,5,6-Pentafluorobenzyl)hydroxylamine hydrochloride - ≥98% , CAS No.57981-02-9

CAS: 57981-02-9 Cat. No.: P113762 Molecular Weight: 249.57 Beilstein Registry Number: 4031190 EC Number: 261-057-7

GRADE & PURITY ≥98%

Synonyms

O-[(2,3,4,5,6-pentafluorophenyl)methyl]hydroxylamine;hydrochloride | Florox Reagent | O-((Perfluorophenyl)methyl)hydroxylamine hydrochloride | O-(2,3,4,5,6-Pentafluorobenzyl)hydroxylamine hydrochloride for GC derivatization | O-(2,3,4,5,6-Pentafluorobenzy

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

for Oxime Preparation

Specifications

Synonyms

O-[(2, 3, 4, 5, 6-pentafluorophenyl)methyl]hydroxylamine;hydrochloride | Florox Reagent | O-((Perfluorophenyl)methyl)hydroxylamine hydrochloride | O-(2, 3, 4, 5, 6-Pentafluorobenzyl)hydroxylamine hydrochloride for GC derivatization | O-(2, 3, 4, 5, 6-Pentafluorobenzy

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488187670
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187670
• Canonical Smiles: C(C1=C(C(=C(C(=C1F)F)F)F)F)ON.Cl
• IUPAC Name: O-[(2,3,4,5,6-pentafluorophenyl)methyl]hydroxylamine;hydrochloride
• InChIKey: HVMVKNXIMUCYJA-UHFFFAOYSA-N
• INCHI: 1S/C7H4F5NO.ClH/c8-3-2(1-14-13)4(9)6(11)7(12)5(3)10;/h1,13H2;1H
• Isomeric SMILES: C(C1=C(C(=C(C(=C1F)F)F)F)F)ON.Cl
• WGK Germany: 3
• Molecular Weight: 249.57
• Beilstein: 4031190
• Reaxy-Rn: 4031190
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4031190&ln=

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: Fluorobenzenes
• Alternative Parents: Aryl fluorides Organooxygen compounds Organofluorides Organic nitrogen compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fluorobenzene - Aryl halide - Aryl fluoride - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Hydrochloride - Organooxygen compound - Organofluoride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms 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

• Solubility: Soluble in water
• Melt Point(°C): 212-218°C
• Molecular Weight: 249.560 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 248.998 Da
• Monoisotopic Mass: 248.998 Da
• Topological Polar Surface Area: 35.300 Ų
• Heavy Atom Count: 15
• 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: 2

XLogP3

References

1. Xiaoji Cao, Mei Fang, Danqi Dong, Beibei Ye, Jiahui Xu, Xuemin Ye, Weimin Mo.  (2020)  Dispersive liquid–liquid extraction based on magnetic Pickering emulsion followed by gas chromatography–tandem mass spectrometry for the simultaneous determination of aldehydes in environmental water samples.  JOURNAL OF SEPARATION SCIENCE,  43  (12): (2401-2408).  [PMID:32160648] [10.1002/jssc.201901150]