1,3-Di-p-tolylcarbodiimide - ≥96% , CAS No.726-42-1

CAS: 726-42-1 Cat. No.: D338742 Molecular Weight: 222.29 EC Number: 211-971-7

GRADE & PURITY ≥96%

Synonyms

N,N′-Methanetetraylbis[4-methyl]benzenamine | Bis(4-methylphenyl)carbodiimide

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Application：

Reactant for synthesis of:

Cyclic guanidines

Five membered heterometallacycloallenes

Benzimidazoles or quinazolines via nucleophilic addition and intramolecular C-C bond formation

Benzoxazole and benzimidazole derivatives via cross-coupling reactions

Gem-difluorodihydrouracil derivatives via addition reactions

Reactant for ketene cycloadditions

Specifications

Synonyms

N, N′-Methanetetraylbis[4-methyl]benzenamine | Bis(4-methylphenyl)carbodiimide

Specifications & Purity

≥96%

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

≥96%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)N=C=NC2=CC=C(C=C2)C
• InChIKey: BOSWPVRACYJBSJ-UHFFFAOYSA-N
• INCHI: 1S/C15H14N2/c1-12-3-7-14(8-4-12)16-11-17-15-9-5-13(2)6-10-15/h3-10H,1-2H3
• Isomeric SMILES: CC1=CC=C(C=C1)N=C=NC2=CC=C(C=C2)C
• WGK Germany: 3
• Molecular Weight: 222.29
• Reaxy-Rn: 1965360
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1965360&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Toluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Toluenes
• Alternative Parents: Propargyl-type 1,3-dipolar organic compounds Carbodiimides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Toluene - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carbodiimide - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as toluenes. These are compounds containing a benzene ring which bears a methane group.
• External Descriptors: carbodiimide

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
• Boil Point(°C): 221-223° C (lit.) at 20 mmHg
• Melt Point(°C): 56-58° C (lit.)
• Molecular Weight: 222.280 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 222.116 Da
• Monoisotopic Mass: 222.116 Da
• Topological Polar Surface Area: 24.700 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 244.000
• 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