N-(2-fluorobenzyl)-N-methylguanidine sulfate , CAS No.1185382-84-6

CAS: 1185382-84-6 Cat. No.: N967708 Molecular Weight: 279.290

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN(CC1=CC=CC=C1F)C(=N)N.OS(=O)(=O)O
• IUPAC Name: 1-[(2-fluorophenyl)methyl]-1-methylguanidine;sulfuric acid
• InChIKey: HEYQRAJMTFDAIX-UHFFFAOYSA-N
• INCHI: 1S/C9H12FN3.H2O4S/c1-13(9(11)12)6-7-4-2-3-5-8(7)10;1-5(2,3)4/h2-5H,6H2,1H3,(H3,11,12);(H2,1,2,3,4)
• Molecular Weight: 279.290

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Organic sulfuric acids Aryl fluorides Tertiary amines Guanidines Carboximidamides Organofluorides Organic oxides Imines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fluorobenzene - Sulfuric acid - Aryl fluoride - Aryl halide - Organic sulfuric acid or derivatives - Tertiary amine - Guanidine - Carboximidamide - Organonitrogen compound - Organofluoride - Amine - Hydrocarbon derivative - Organohalogen compound - Imine - Organic oxide - Organic oxygen 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

Chemical and Physical Properties

• Molecular Weight: 279.290 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 279.069 Da
• Monoisotopic Mass: 279.069 Da
• Topological Polar Surface Area: 136.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 265.000
• 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

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