2,4-Dinitro-5-fluoroaniline - ≥98% , CAS No.367-81-7

CAS: 367-81-7 Cat. No.: D122493 Molecular Weight: 201.11 Beilstein Registry Number: 12(1)366 EC Number: 206-700-4

GRADE & PURITY ≥98%

Synonyms

2,4-Dinitro-5-fluoroaniline | EINECS 206-700-4 | AS-45836 | NSC88336 | NSC-88336 | AM61937 | A19759 | InChI=1/C6H4FN3O4/c7-3-1-4(8)6(10(13)14)2-5(3)9(11)12/h1-2H,8H | (5-fluoro-2,4-dinitrophenyl)amine | SY075295 | 5-Fluoro-2,4-dinitroaniline | MFCD0000715

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

It is a useful reagent for labeling free amino groups in proteins before hydrolysis. It is reported to have several advantages over dinitrofluorobenzene.

Specifications

Synonyms

2, 4-Dinitro-5-fluoroaniline | EINECS 206-700-4 | AS-45836 | NSC88336 | NSC-88336 | AM61937 | A19759 | InChI=1/C6H4FN3O4/c7-3-1-4(8)6(10(13)14)2-5(3)9(11)12/h1-2H, 8H | (5-fluoro-2, 4-dinitrophenyl)amine | SY075295 | 5-Fluoro-2, 4-dinitroaniline | MFCD0000715

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=C(C(=CC(=C1F)[N+](=O)[O-])[N+](=O)[O-])N
• IUPAC Name: 5-fluoro-2,4-dinitroaniline
• InChIKey: RAGRTYREMCPEIV-UHFFFAOYSA-N
• INCHI: 1S/C6H4FN3O4/c7-3-1-4(8)6(10(13)14)2-5(3)9(11)12/h1-2H,8H2
• Isomeric SMILES: C1=C(C(=CC(=C1F)[N+](=O)[O-])[N+](=O)[O-])N
• Molecular Weight: 201.11
• Beilstein: 12(1)366
• Reaxy-Rn: 2280981
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2280981&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dinitroanilines
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Fluorobenzenes Aryl fluorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Primary amines Organopnictogen compounds Organofluorides Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dinitroaniline - Nitrobenzene - Nitroaromatic compound - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic 1,3-dipolar compound - Organic zwitterion - Primary amine - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Amine - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dinitroanilines. These are organic compounds containing an aniline moiety, which is substituted at 2 positions by 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: Moisture sensitive
• Melt Point(°C): 187 °C
• Molecular Weight: 201.110 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 201.019 Da
• Monoisotopic Mass: 201.019 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 250.000
• 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