N-Boc-N,N-bis(2-chloroethyl)amine - ≥95% , CAS No.118753-70-1

CAS: 118753-70-1 Cat. No.: N179963 Molecular Weight: 242.1 EC Number: 822-891-2

GRADE & PURITY ≥95%

Synonyms

Tert-butyl N,N-bis(2-chloroethyl)carbamate | BCP13998 | bis-(2-chloroethyl)- carbamic acid tert-butyl ester | s5800 | REGID_for_CID_833466 | tert-butyl bis-(2-chloroethyl)carbamate | tert-butyl bis(2-chloroethyl)carbamate | tert-butyl bis(2-chloroethyl)-c

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Tert-butyl N, N-bis(2-chloroethyl)carbamate | BCP13998 | bis-(2-chloroethyl)- carbamic acid tert-butyl ester | s5800 | REGID_for_CID_833466 | tert-butyl bis-(2-chloroethyl)carbamate | tert-butyl bis(2-chloroethyl)carbamate | tert-butyl bis(2-chloroethyl)-c

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504766188
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766188
• Canonical Smiles: CC(C)(C)OC(=O)N(CCCl)CCCl
• IUPAC Name: tert-butyl N,N-bis(2-chloroethyl)carbamate
• InChIKey: FQZLNQAUUMSUHT-UHFFFAOYSA-N
• INCHI: 1S/C9H17Cl2NO2/c1-9(2,3)14-8(13)12(6-4-10)7-5-11/h4-7H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N(CCCl)CCCl
• Molecular Weight: 242.1
• Reaxy-Rn: 5862495
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5862495&ln=

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: Carbamate esters Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Nitrogen mustard - Carbamic acid ester - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl chloride - Aliphatic acyclic 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

• Molecular Weight: 242.140 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 241.064 Da
• Monoisotopic Mass: 241.064 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 174.000
• 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