GRADE & PURITY ≥95%

Synonyms

DTXSID00856660 | SOOKBJGPYYCNEA-UHFFFAOYSA-N | 5-Fluoro-4-iodo-2-methylaniline | Benzenamine, 5-fluoro-4-iodo-2-methyl- | D77068 | SCHEMBL15575436 | AS-76015

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

DTXSID00856660 | SOOKBJGPYYCNEA-UHFFFAOYSA-N | 5-Fluoro-4-iodo-2-methylaniline | Benzenamine, 5-fluoro-4-iodo-2-methyl- | D77068 | SCHEMBL15575436 | AS-76015

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504772198
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772198
• Canonical Smiles: CC1=CC(=C(C=C1N)F)I
• IUPAC Name: 5-fluoro-4-iodo-2-methylaniline
• InChIKey: SOOKBJGPYYCNEA-UHFFFAOYSA-N
• INCHI: 1S/C7H7FIN/c1-4-2-6(9)5(8)3-7(4)10/h2-3H,10H2,1H3
• Isomeric SMILES: CC1=CC(=C(C=C1N)F)I
• Molecular Weight: 251.03
• Reaxy-Rn: 8831132
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8831132&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminotoluenes
• Alternative Parents: Aniline and substituted anilines Iodobenzenes Fluorobenzenes Aryl iodides Aryl fluorides Primary amines Organopnictogen compounds Organoiodides Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminotoluene - Aniline or substituted anilines - Fluorobenzene - Halobenzene - Iodobenzene - Aryl fluoride - Aryl halide - Aryl iodide - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Amine - Organoiodide - Organonitrogen compound - Primary amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and one amino 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

• Molecular Weight: 251.040 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 250.961 Da
• Monoisotopic Mass: 250.961 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 120.000
• 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