2,6-Difluoronitrobenzene - ≥98% , CAS No.19064-24-5

CAS: 19064-24-5 Cat. No.: D122676 Molecular Weight: 159.09 EC Number: 242-793-8

GRADE & PURITY ≥98%

Synonyms

Benzene, 1,3-difluoro-2-nitro- | DTXSID00172559 | 2,6-difluoro nitrobenzene | MFCD00192035 | 1,3-Difluoro-2-nitrobenzene | 1,3-Difluoro-2-nitro-benzene | SY016068 | AKOS005064054 | MLS000067958 | 2,6-Difluoronitrobenzene, 98% | EINECS 242-793-8 | 2,6-Difl

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Product Describtion:
2,6-Difluoronitrobenzene is an organic building block. Molecular structure, conformation and potential to internal rotation of 2,6-difluoronitrobenzene been studied by gas-phase electron diffraction (GED), MP2 ab initio, and by B3LYP density functional calculations.

Product Application：
2,6-Difluoronitrobenzene may be used in the preparation of secondary amine precursors, required for the synthesis of two families of nitric oxide donors.

Specifications

Synonyms

Benzene, 1, 3-difluoro-2-nitro- | DTXSID00172559 | 2, 6-difluoro nitrobenzene | MFCD00192035 | 1, 3-Difluoro-2-nitrobenzene | 1, 3-Difluoro-2-nitro-benzene | SY016068 | AKOS005064054 | MLS000067958 | 2, 6-Difluoronitrobenzene, 98% | EINECS 242-793-8 | 2, 6-Difl

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488186457
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186457
• Canonical Smiles: C1=CC(=C(C(=C1)F)[N+](=O)[O-])F
• IUPAC Name: 1,3-difluoro-2-nitrobenzene
• InChIKey: SSNCMIDZGFCTST-UHFFFAOYSA-N
• INCHI: 1S/C6H3F2NO2/c7-4-2-1-3-5(8)6(4)9(10)11/h1-3H
• Isomeric SMILES: C1=CC(=C(C(=C1)F)[N+](=O)[O-])F
• WGK Germany: 3
• Molecular Weight: 159.09
• Reaxy-Rn: 1952618
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1952618&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

Chemical and Physical Properties

• Sensitivity: Air Sensitive
• Refractive Index: 1.494
• Flash Point(°F): 190.4 °F
• Flash Point(°C): 88°C(190°F)
• Boil Point(°C): 92°C/11mmHg
• Melt Point(°C): 22 °C
• Molecular Weight: 159.090 g/mol
• XLogP3: 2.000
• 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: 149.000
• 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