Clenhexerol - ≥95% , CAS No.38339-23-0

CAS: 38339-23-0 Cat. No.: C981110 PubChem CID: 217256

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Reinheit

≥95%

Namen und Kennungen

• Kanonisches Lächeln: CCCC(C)(C)NCC(C1=CC(=C(C(=C1)Cl)N)Cl)O
• IUPAC Name: 1-(4-amino-3,5-dichlorophenyl)-2-(2-methylpentan-2-ylamino)ethanol
• InChIKey: KHXXYLDDCIKREX-UHFFFAOYSA-N
• INCHI: 1S/C14H22Cl2N2O/c1-4-5-14(2,3)18-8-12(19)9-6-10(15)13(17)11(16)7-9/h6-7,12,18-19H,4-5,8,17H2,1-3H3
• Isomere SMILES: CCCC(C)(C)NCC(C1=CC(=C(C(=C1)Cl)N)Cl)O
• Alternative CAS-Nummer: 38339-23-0
• PubChem CID: 217256

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Ebene5 Chlorobenzenes
          • Ebene6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Aniline and substituted anilines Aralkylamines Aryl chlorides Secondary alcohols 1,2-aminoalcohols Dialkylamines Primary amines Organopnictogen compounds Organochlorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aniline or substituted anilines - 1,3-dichlorobenzene - Aralkylamine - Aryl halide - Aryl chloride - Secondary alcohol - 1,2-aminoalcohol - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic alcohol - Primary amine - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Alcohol - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 305.200 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 304.111 Da
• Monoisotopic Mass: 304.111 Da
• Topological Polar Surface Area: 58.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 264.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1