N-Benzylnormechlorethamine - ≥97% , CAS No.55-51-6

CAS: 55-51-6 Cat. No.: N1074171 Formula: C₁₁H₁₅Cl₂N Peso molecolare: 232.150

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥97%

Nomi e identificatori

• Sorrisi canonici: C1=CC=C(C=C1)CN(CCCl)CCCl
• IUPAC Name: N-benzyl-2-chloro-N-(2-chloroethyl)ethanamine
• InChIKey: VLWJKVNMRMHPCC-UHFFFAOYSA-N
• INCHI: 1S/C11H15Cl2N/c12-6-8-14(9-7-13)10-11-4-2-1-3-5-11/h1-5H,6-10H2
• Peso molecolare: 232.150

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Phenylmethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Nitrogen mustard compounds Benzylamines Aralkylamines Trialkylamines Organopnictogen compounds Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzylamine - Nitrogen mustard - Phenylmethylamine - Aralkylamine - Tertiary aliphatic amine - Tertiary amine - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Organic nitrogen compound - Amine - Alkyl halide - Alkyl chloride - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 232.150 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 6
• Exact Mass: 231.058 Da
• Monoisotopic Mass: 231.058 Da
• Topological Polar Surface Area: 3.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 129.000
• 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