Diphenylmethyl isocyanate - ≥95% , CAS No.3066-44-2

CAS: 3066-44-2 Cat. No.: B301195 Molecular Weight: 209.24 EC Number: 625-556-7

GRADE & PURITY ≥95%

Synonyms

diphenylmethylisocyanate | Di-phenylmethylisocyanate | diphenylmethyl-isocyanate | 1,1'-(isocyanatomethylene)dibenzene | BWLKKFSDKDJGDZ-UHFFFAOYSA-N | F2160-0003 | (Phenyl-isocyanato-methyl)-benzene | Diphenylmethyl isocyanate, 98% | DTXSID70401227 | SCHE

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

diphenylmethylisocyanate | Di-phenylmethylisocyanate | diphenylmethyl-isocyanate | 1, 1'-(isocyanatomethylene)dibenzene | BWLKKFSDKDJGDZ-UHFFFAOYSA-N | F2160-0003 | (Phenyl-isocyanato-methyl)-benzene | Diphenylmethyl isocyanate, 98% | DTXSID70401227 | SCHE

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

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: C1=CC=C(C=C1)C(C2=CC=CC=C2)N=C=O
• IUPAC Name: [isocyanato(phenyl)methyl]benzene
• InChIKey: BWLKKFSDKDJGDZ-UHFFFAOYSA-N
• INCHI: 1S/C14H11NO/c16-11-15-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H
• Isomeric SMILES: C1=CC=C(C=C1)C(C2=CC=CC=C2)N=C=O
• WGK Germany: 3
• Molecular Weight: 209.24
• Reaxy-Rn: 2804602
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2804602&ln=

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 Organic oxides Hydrocarbon derivatives Carbonyl compounds
• 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 - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - 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

• Sensitivity: Moisture sensitive
• Flash Point(°F): 230 °F
• Flash Point(°C): 110 °C
• Boil Point(°C): 298°C
• Molecular Weight: 209.240 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 209.084 Da
• Monoisotopic Mass: 209.084 Da
• Topological Polar Surface Area: 29.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 227.000
• 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