Nemazoline - ≥95% , CAS No.130759-56-7

CAS: 130759-56-7 Cat. No.: N1343449 Formula: C₁₀H₁₁Cl₂N₃ Molecular Weight: 244.12 EC Number: 882-956-6

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN=C(N1)CC2=CC(=C(C(=C2)Cl)N)Cl
• IUPAC Name: 2,6-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylmethyl)aniline
• InChIKey: FXNNRWAIGIEAST-UHFFFAOYSA-N
• INCHI: 1S/C10H11Cl2N3/c11-7-3-6(4-8(12)10(7)13)5-9-14-1-2-15-9/h3-4H,1-2,5,13H2,(H,14,15)
• Molecular Weight: 244.12

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Aniline and substituted anilines Imidolactams Aryl chlorides Imidazolines Propargyl-type 1,3-dipolar organic compounds Carboximidamides Carboxamidines Azacyclic compounds Primary amines Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1,3-dichlorobenzene - Aniline or substituted anilines - Aryl chloride - Aryl halide - Imidolactam - 2-imidazoline - Amidine - Carboxylic acid amidine - Azacycle - Carboximidamide - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Organohalogen compound - Organochloride - Organonitrogen compound - Primary amine - Organic nitrogen compound - Organopnictogen compound - Amine - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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: 244.120 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 243.033 Da
• Monoisotopic Mass: 243.033 Da
• Topological Polar Surface Area: 50.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 245.000
• 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