5-Fluoro-2-(2-thien-2-ylethoxy)aniline - ≥97% , CAS No.937596-85-5

CAS: 937596-85-5 Cat. No.: F1244142 Molecular Weight: 237.3

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CSC(=C1)CCOC2=C(C=C(C=C2)F)N
• IUPAC Name: 5-fluoro-2-(2-thiophen-2-ylethoxy)aniline
• InChIKey: FFENFBDQPZNNGM-UHFFFAOYSA-N
• INCHI: 1S/C12H12FNOS/c13-9-3-4-12(11(14)8-9)15-6-5-10-2-1-7-16-10/h1-4,7-8H,5-6,14H2
• Molecular Weight: 237.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Aminophenyl ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Aminophenyl ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminophenyl ethers
• Alternative Parents: Phenoxy compounds Aniline and substituted anilines Fluorobenzenes Alkyl aryl ethers Aryl fluorides Thiophenes Heteroaromatic compounds Primary amines Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminophenyl ether - Phenoxy compound - Aniline or substituted anilines - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Thiophene - Heteroaromatic compound - Ether - Organoheterocyclic compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Amine - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminophenyl ethers. These are aromatic compounds that contain a phenol ether, which carries an amine group on the benzene ring.
• 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: 237.300 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 237.062 Da
• Monoisotopic Mass: 237.062 Da
• Topological Polar Surface Area: 63.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 217.000
• 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