(Pentafluorophenyl)methanamine hydrochloride - ≥98% , CAS No.154128-88-8

CAS: 154128-88-8 Cat. No.: P1260437 Molecular Weight: 233.56 EC Number: 830-034-9

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C(C1=C(C(=C(C(=C1F)F)F)F)F)N.Cl
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl)methanamine;hydrochloride
• InChIKey: PDFKMRFDNPPFRZ-UHFFFAOYSA-N
• INCHI: 1S/C7H4F5N.ClH/c8-3-2(1-13)4(9)6(11)7(12)5(3)10;/h1,13H2;1H
• Molecular Weight: 233.56

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines Fluorobenzenes Aralkylamines Aryl fluorides Quaternary ammonium salts Organopnictogen compounds Organofluorides Organic chloride salts Monoalkylamines Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzylamine - Phenylmethylamine - Fluorobenzene - Aralkylamine - Halobenzene - Aryl fluoride - Aryl halide - Quaternary ammonium salt - Amine - Organic nitrogen compound - Primary amine - Organonitrogen compound - Organofluoride - Organohalogen compound - Primary aliphatic amine - Organic salt - Organic chloride salt - Hydrocarbon derivative - Organopnictogen compound - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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: 233.560 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 233.003 Da
• Monoisotopic Mass: 233.003 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 162.000
• 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: 2

XLogP3