2,4'-Diphenylmethane diisocyanate - ≥95% , CAS No.5873-54-1

CAS: 5873-54-1 Cat. No.: D1068083 EC Number: 227-534-9 PubChem CID: 62593

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)CC2=CC=C(C=C2)N=C=O)N=C=O
• IUPAC Name: 1-isocyanato-2-[(4-isocyanatophenyl)methyl]benzene
• InChIKey: LFSYUSUFCBOHGU-UHFFFAOYSA-N
• INCHI: 1S/C15H10N2O2/c18-10-16-14-7-5-12(6-8-14)9-13-3-1-2-4-15(13)17-11-19/h1-8H,9H2
• Isomeric SMILES: C1=CC=C(C(=C1)CC2=CC=C(C=C2)N=C=O)N=C=O
• Alternate CAS: 39420-98-9,5873-54-1
• PubChem CID: 62593

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Isocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Isocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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: 250.250 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 250.074 Da
• Monoisotopic Mass: 250.074 Da
• Topological Polar Surface Area: 58.900 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 376.000
• 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

References

1. Xinxia Tian, Zhen Cao, Jian Wang, Jiangrong Chen, Yangyang Wei.  (2020)  Development of high-performance mixed matrix reverse osmosis membranes by incorporating aminosilane-modified hydrotalcite.  RSC Advances,  10  (10): (5648-5655).  [PMID:35497469] [10.1039/C9RA10826B]

2. Xinxia Tian, Jian Wang, Huifeng Zhang, Zhen Cao, Man Zhao, Yipeng Guan, Yushan Zhang.  (2018)  Establishment of transport channels with carriers for water in reverse osmosis membrane by incorporating hydrotalcite into the polyamide layer.  RSC Advances,  8  (22): (12439-12448).  [PMID:35539378] [10.1039/C7RA13562A]