2-Fluoroaniline - ≥99% , CAS No.348-54-9

CAS: 348-54-9 Cat. No.: F107841 Formula: C₆H₆FN Molecular Weight: 111.12 Beilstein Registry Number: 1524219 EC Number: 206-478-9

GRADE & PURITY ≥99%

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Overview

An intermediate in the synthesis of Flurbiprofen.

Specifications

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Metabolism and excretion of the xenobiotic compound 2-fluoroaniline is important due to human exposure to manufacture. It was found to be metabolized very efficiently, mainly by 4-hydroxylation with subsequent formation of sulfate or glucuronide. N-acetyl

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Purity

≥99%

Names and Identifiers

Pubchem Sid

488180996

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180996

Canonical Smiles

C1=CC=C(C(=C1)N)F

IUPAC Name

2-fluoroaniline

InChIKey

FTZQXOJYPFINKJ-UHFFFAOYSA-N

INCHI

1S/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2

Isomeric SMILES

C1=CC=C(C(=C1)N)F

WGK Germany

3

UN Number

2941

Packing Group

III

Molecular Weight

111.12

Beilstein

1524219

Reaxy-Rn

1524219

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1524219&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: Aniline and substituted anilines
• Alternative Parents: Fluorobenzenes Aryl fluorides Primary amines Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aniline or substituted anilines - Halobenzene - Fluorobenzene - Aryl halide - Aryl fluoride - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
• External Descriptors: primary arylamine - fluoroaniline

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light & Air Sensitive.
• Refractive Index: 1.54
• Flash Point(°F): 60 °C
• Flash Point(°C): 60°C
• Boil Point(°C): 170°C
• Molecular Weight: 111.120 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 111.048 Da
• Monoisotopic Mass: 111.048 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 74.900
• 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