1-(4-Bromo-2-fluorophenyl)ethanamine - ≥97% , CAS No.1034266-14-2

CAS: 1034266-14-2 Cat. No.: E729340 Formule: C₈H₉NFBr Poids moléculaire: 218.06 Numéro CE: 870-598-3 PubChem CID: 18543576

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature

Pureté

≥97%

Noms et identifiants

• Sourires canoniques: CC(C1=C(C=C(C=C1)Br)F)N
• IUPAC Name: 1-(4-bromo-2-fluorophenyl)ethanamine
• InChIKey: BRPFKIPSXUHGSH-UHFFFAOYSA-N
• INCHI: 1S/C8H9BrFN/c1-5(11)7-3-2-6(9)4-8(7)10/h2-5H,11H2,1H3
• Isomères SMILES: CC(C1=C(C=C(C=C1)Br)F)N
• PubChem CID: 18543576
• Poids moléculaire: 218.06

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Bromobenzenes Aralkylamines Aryl fluorides Aryl bromides Organopnictogen compounds Organofluorides Organobromides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aralkylamine - Bromobenzene - Fluorobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Amine - Organofluoride - Organobromide - Organohalogen compound - Primary aliphatic amine - Organonitrogen compound - Primary amine - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a 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

Propriétés chimiques et physiques

• Poids moléculaire: 218.070 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 216.99 Da
• Monoisotopic Mass: 216.99 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 131.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1