2-(3,4-DIFLUOROPHENYL)ETHANAMINE - ≥97% , CAS No.220362-31-2

CAS: 220362-31-2 Cat. No.: D168686 Molecular Weight: 157.164 EC Number: 851-707-3

GRADE & PURITY ≥97%

Synonyms

3,4-Difluoro-benzeneethanamine | 3,4-difluorophenylethylamine | MFCD01529877 | AKOS000162430 | DMXDNYQJKIUMMR-UHFFFAOYSA-N | DS-6223 | DTXSID70392747 | SCHEMBL631580 | Benzeneethanamine, 3,4-difluoro- | 2-(3, 4-Difluorophenyl)ethanamine | 2-(3,4-difluorop

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

3, 4-Difluoro-benzeneethanamine | 3, 4-difluorophenylethylamine | MFCD01529877 | AKOS000162430 | DMXDNYQJKIUMMR-UHFFFAOYSA-N | DS-6223 | DTXSID70392747 | SCHEMBL631580 | Benzeneethanamine, 3, 4-difluoro- | 2-(3, 4-Difluorophenyl)ethanamine | 2-(3, 4-difluorop

Specifications & Purity

≥97%

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

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1CCN)F)F
• IUPAC Name: 2-(3,4-difluorophenyl)ethanamine
• InChIKey: DMXDNYQJKIUMMR-UHFFFAOYSA-N
• INCHI: 1S/C8H9F2N/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5H,3-4,11H2
• Isomeric SMILES: C1=CC(=C(C=C1CCN)F)F
• Molecular Weight: 157.164
• Reaxy-Rn: 7368546
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7368546&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenethylamines
• Alternative Parents: 2-arylethylamines Fluorobenzenes Aralkylamines Aryl fluorides Organofluorides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenethylamine - 2-arylethylamine - Fluorobenzene - Halobenzene - Aralkylamine - Aryl halide - Aryl fluoride - Organic nitrogen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Primary aliphatic amine - Amine - Primary amine - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenethylamines. These are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine.
• 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: 157.160 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 157.07 Da
• Monoisotopic Mass: 157.07 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 119.000
• 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