N,N′-Di-tert-butylcarbodiimide - ≥98% , CAS No.691-24-7

CAS: 691-24-7 Cat. No.: N304407 Molecular Weight: 154.25 EC Number: 211-719-6

GRADE & PURITY ≥98%

Synonyms

AKOS015915414 | N,N'-di-tert-Butylcarbodiimide | N,N-DI-TERT-BUTYLCARBODIIMIDE | N,N'-Di-tert-butylcarbodiimide, 99% | SY115962 | CC(C)(C)N=C=NC(C)(C)C | 1,3-di-tert-butyl carbodiimide | EN300-7702106 | FT-0606726 | IDVWLLCLTVBSCS-UHFFFAOYSA- | di-t-butyl

Storage

Room temperature,Argon charged,Desiccated

Shipped In

Normal

Overview

Application

N,N′-Di-tert-butylcarbodiimide can be used:

As a reagent for the guanylation of aryl amines catalyzed by lanthanum amides.

To prepare dichloroimidazolidine-4,5-dione by reacting with oxalyl chloride, which is a key intermediate for the synthesis of N,N′-diamidocarbenes.

To prepare the iridium complex of benzamidine named Ir(FMeppy)2(N,N′-di-tert-butyl-4-methyl-benzamidine).

Specifications

Synonyms

AKOS015915414 | N, N'-di-tert-Butylcarbodiimide | N, N-DI-TERT-BUTYLCARBODIIMIDE | N, N'-Di-tert-butylcarbodiimide, 99% | SY115962 | CC(C)(C)N=C=NC(C)(C)C | 1, 3-di-tert-butyl carbodiimide | EN300-7702106 | FT-0606726 | IDVWLLCLTVBSCS-UHFFFAOYSA- | di-t-butyl

Specifications & Purity

≥98%

Storage

Room temperature, Argon charged, Desiccated

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504754418
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754418
• Canonical Smiles: CC(C)(C)N=C=NC(C)(C)C
• InChIKey: IDVWLLCLTVBSCS-UHFFFAOYSA-N
• INCHI: 1S/C9H18N2/c1-8(2,3)10-7-11-9(4,5)6/h1-6H3
• Isomeric SMILES: CC(C)(C)N=C=NC(C)(C)C
• Molecular Weight: 154.25
• Reaxy-Rn: 1758049
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1758049&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Carbodiimides

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Carbodiimides
• Intermediate Tree Nodes: Not available
• Direct Parent: Carbodiimides
• Alternative Parents: Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carbodiimide - Organopnictogen compound - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as carbodiimides. These are organic compounds containing a functional group consisting of the formula RN=C=NR.
• 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

• Sensitivity: Moisture Sensitive
• Refractive Index: 1.43
• Flash Point(°C): 35 °C - closed cup
• Boil Point(°C): 48-50°C 12mm Hg (Lit.)
• Molecular Weight: 154.250 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 154.147 Da
• Monoisotopic Mass: 154.147 Da
• Topological Polar Surface Area: 24.700 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 149.000
• 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