1-(2,5-Difluorophenyl)biguanide hydrochloride - ≥95% , CAS No.66088-53-7

CAS: 66088-53-7 Cat. No.: D1059932 Molecular Weight: 249.65 PubChem CID: 16217224

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1F)N=C(N)N=C(N)N)F.Cl
• IUPAC Name: 1-(diaminomethylidene)-2-(2,5-difluorophenyl)guanidine;hydrochloride
• InChIKey: VVAARBLQYHGNAY-UHFFFAOYSA-N
• INCHI: 1S/C8H9F2N5.ClH/c9-4-1-2-5(10)6(3-4)14-8(13)15-7(11)12;/h1-3H,(H6,11,12,13,14,15);1H
• Isomeric SMILES: C1=CC(=C(C=C1F)N=C(N)N=C(N)N)F.Cl
• PubChem CID: 16217224
• Molecular Weight: 249.65

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: Biguanides Aryl fluorides Quaternary ammonium salts Propargyl-type 1,3-dipolar organic compounds Carboximidamides Organofluorides Organic chloride salts Imines Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biguanide - Fluorobenzene - Aryl fluoride - Aryl halide - Quaternary ammonium salt - Guanidine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Organonitrogen compound - Organofluoride - Organohalogen compound - Imine - Organic salt - Organic chloride salt - Organic nitrogen compound - Hydrocarbon derivative - Organic cation - 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: 249.650 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 249.059 Da
• Monoisotopic Mass: 249.059 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 274.000
• 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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