1-(2-Chlorophenyl)biguanide , CAS No.137588-53-5

CAS: 137588-53-5 Cat. No.: C1073367 PubChem CID: 29669

Storage

Room temperature

Specifications

Condições de armazenamento de armazenamento

Room temperature

Nomes e identificadores

Sorrisos canónicos

C1=CC=C(C(=C1)N=C(N)N=C(N)N)Cl

IUPAC Name

2-(2-chlorophenyl)-1-(diaminomethylidene)guanidine

InChIKey

MKWFJPZMYHPQIA-UHFFFAOYSA-N

INCHI

1S/C8H10ClN5/c9-5-3-1-2-4-6(5)13-8(12)14-7(10)11/h1-4H,(H6,10,11,12,13,14)

SMILES isoméricas

C1=CC=C(C(=C1)N=C(N)N=C(N)N)Cl

CAS alternativo

49872-43-7

PubChem CID

29669

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: Chlorobenzenes
• Alternative Parents: Biguanides Aryl chlorides Propargyl-type 1,3-dipolar organic compounds Carboximidamides Organopnictogen compounds Organochlorides Imines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biguanide - Chlorobenzene - Aryl chloride - Aryl halide - Guanidine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Organohalogen compound - Imine - Organic nitrogen compound - Hydrocarbon derivative - Organochloride - Organonitrogen compound - Organopnictogen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
• 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

Propriedades químicas e físicas

• Peso molecular: 211.650 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 211.062 Da
• Monoisotopic Mass: 211.062 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 246.000
• 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