N，N-Bis(2-chloroethyl)-4-methylaniline - ≥95% , CAS No.1204-68-8

CAS: 1204-68-8 Cat. No.: N768948 Molecular Weight: 232.1495

GRADE & PURITY ≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)N(CCCl)CCCl
• InChIKey: GDPRJMAJFSDBKX-UHFFFAOYSA-N
• INCHI: 1S/C11H15Cl2N/c1-10-2-4-11(5-3-10)14(8-6-12)9-7-13/h2-5H,6-9H2,1H3
• Isomeric SMILES: CC1=CC=C(C=C1)N(CCCl)CCCl
• Molecular Weight: 232.1495

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Nitrogen mustard compounds

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Nitrogen mustard compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrogen mustard compounds
• Alternative Parents: Dialkylarylamines Aniline and substituted anilines Aminotoluenes Organopnictogen compounds Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrogen mustard - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Aminotoluene - Toluene - Benzenoid - Monocyclic benzene moiety - Tertiary amine - Alkyl halide - Organochloride - Organohalogen compound - Alkyl chloride - Amine - Hydrocarbon derivative - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrogen mustard compounds. These are compounds having two beta-haloalkyl groups bound to a nitrogen atom.
• 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

• Flash Point(°C): 157.5°C
• Boil Point(°C): 336.8°C at 760 mmHg
• Molecular Weight: 232.150 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• 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: 138.000
• 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