1,4-Phenylene diisocyanate (PPDI) - ≥98% , CAS No.104-49-4

CAS: 104-49-4 Cat. No.: P103566 Molecular Weight: 160.13 Beilstein Registry Number: 13(4)174 EC Number: 203-207-6

GRADE & PURITY ≥98%

Synonyms

Phenylene-1,4-diisocyanate | 1,4-Benzenediisocyanate | Benzene 1,4-Diisocyanate | EN300-20167 | 4,4'-Phenylisocyanate | UNII-OKE64XZR2L | 1,4-PHENYLENEBIS(ISOCYANATE) | BENZENE, 1,4-DIISOCYANATO- | FT-0631571 | 1,4-Phenylene diisocyanate | p-Phenylene dii

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

1,4-Phenylene diisocyanate has been used: as croos-linking reagent to investigate the mechanism of enzyme immobilization on silanized surfaces in the synthesis of dipodal bis-urea receptor, a selective receptor for hydrogen sulfate in deposition of polyurea resists films via molecular layer deposition

Specifications

Synonyms

Phenylene-1, 4-diisocyanate | 1, 4-Benzenediisocyanate | Benzene 1, 4-Diisocyanate | EN300-20167 | 4, 4'-Phenylisocyanate | UNII-OKE64XZR2L | 1, 4-PHENYLENEBIS(ISOCYANATE) | BENZENE, 1, 4-DIISOCYANATO- | FT-0631571 | 1, 4-Phenylene diisocyanate | p-Phenylene dii

Specifications & Purity

≥98%

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

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1N=C=O)N=C=O
• IUPAC Name: 1,4-diisocyanatobenzene
• InChIKey: ALQLPWJFHRMHIU-UHFFFAOYSA-N
• INCHI: 1S/C8H4N2O2/c11-5-9-7-1-2-8(4-3-7)10-6-12/h1-4H
• Isomeric SMILES: C1=CC(=CC=C1N=C=O)N=C=O
• WGK Germany: 3
• RTECS: CZ6150000
• UN Number: 2811
• Packing Group: I
• Molecular Weight: 160.13
• Beilstein: 13(4)174
• Reaxy-Rn: 511118
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=511118&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Isocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - 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 benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

• Solubility: soluble:THF,acetone,ethyl acetate,toluene
• Sensitivity: Moisture&Heat sensitive
• Flash Point(°F): >235.4 °F
• Flash Point(°C): >113 °C
• Boil Point(°C): 260°C
• Melt Point(°C): 96-99°C
• Molecular Weight: 160.130 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 160.027 Da
• Monoisotopic Mass: 160.027 Da
• Topological Polar Surface Area: 58.900 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 205.000
• 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

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