2,4-Difluoronitrobenzene - ≥99%(GC) , CAS No.446-35-5

CAS: 446-35-5 Cat. No.: D138851 Molecular Weight: 159.09 Beilstein Registry Number: 5(1)129 EC Number: 207-167-0

GRADE & PURITY ≥99%(GC)

Synonyms

AS-13424 | AM20050179 | 1,3-Difluor-4-nitrobenzol | AKOS009031333 | CAS-446-35-5 | NSC 10259 | 2,4-Difluoro-1-nitrobenzene | 2,4-Difluoro-1-nitro-benzene | AC-10690 | FT-0610104 | NCGC00090989-02 | NCGC00090989-03 | 2,4-difluor-1-nitro-benzene | DTXSID003

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Nucleophilic aromatic substitution of 2,4-difluoronitrobenzene with morpholine has been investigated using flow reactor with simulated moving bed (SMB) chromatography module.
2,4-Difluoronitrobenzene has been used in the synthesis of: 2,4-difluoro-5-nitrobenzenesulfonic acid via sulfonation reaction; (±)-horsfiline; resin-bound 2-arylaminobenzimidazoles.

Specifications

Synonyms

AS-13424 | AM20050179 | 1, 3-Difluor-4-nitrobenzol | AKOS009031333 | CAS-446-35-5 | NSC 10259 | 2, 4-Difluoro-1-nitrobenzene | 2, 4-Difluoro-1-nitro-benzene | AC-10690 | FT-0610104 | NCGC00090989-02 | NCGC00090989-03 | 2, 4-difluor-1-nitro-benzene | DTXSID003

Specifications & Purity

≥99%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥99%(GC)

Names and Identifiers

• Pubchem Sid: 504754229
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754229
• Canonical Smiles: C1=CC(=C(C=C1F)F)[N+](=O)[O-]
• IUPAC Name: 2,4-difluoro-1-nitrobenzene
• InChIKey: RJXOVESYJFXCGI-UHFFFAOYSA-N
• INCHI: 1S/C6H3F2NO2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H
• Isomeric SMILES: C1=CC(=C(C=C1F)F)[N+](=O)[O-]
• WGK Germany: 3
• RTECS: CZ5730000
• UN Number: 2810
• Packing Group: III
• Molecular Weight: 159.09
• Beilstein: 5(1)129
• Reaxy-Rn: 2048034
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2048034&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Fluorobenzenes Aryl fluorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organofluoride - Organohalogen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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

Associated Targets(Human)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

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ATM Tchem Serine-protein kinase ATM (4198 Activities)

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Lymphoblastoid cell (5959 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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Associated Targets(non-human)

Salmonella typhimurium (15756 Activities)

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Plasmodium falciparum (966862 Activities)

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Oryctolagus cuniculus (11301 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water.
• Sensitivity: air sensitive
• Refractive Index: 1.511
• Flash Point(°F): 194°F
• Flash Point(°C): 90°C
• Boil Point(°C): 203-204 °C
• Melt Point(°C): 9-10 °C
• Molecular Weight: 159.090 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 159.013 Da
• Monoisotopic Mass: 159.013 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 159.000
• 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