1,4-Phenylene diisocyanate

Product Information

Molecular Formula:
C8H4N2O2
Molecular Weight:
160.13
Description
1,4-Phenylene diisocyanate (CAS# 104-49-4) is a useful research chemical compound.
Synonyms
1,4-diisocyanatobenzene
IUPAC Name
1,4-diisocyanatobenzene
Canonical SMILES
C1=CC(=CC=C1N=C=O)N=C=O
InChI
InChI=1S/C8H4N2O2/c11-5-9-7-1-2-8(4-3-7)10-6-12/h1-4H
InChI Key
ALQLPWJFHRMHIU-UHFFFAOYSA-N
Boiling Point
260 ℃
Melting Point
94 ℃
Flash Point
>230 ℃F
Purity
95 %
Density
1.17 g/cm3
Solubility
less than 1 mg/mL at 68 °F
Appearance
White to light yellow crystals
Storage
Keep in a cool, dry, dark location in a tightly sealed container or cylinder. Keep away from incompatible materials, ignition sources and untrained individuals. Secure and label area. Protect containers/cylinders from physical damage.
LogP
1.62120
Vapor Pressure
less than 0.006 mmHg at 68 °F

Safety Information

Hazards
H302 H312 H332 H315 H318 H334
Precautionary Statement
P260, P261, P264, P270, P271, P272, P273, P280, P284, P285, P301+P312, P302+P352, P304+P312, P304+P340, P304+P341, P305+P351+P338, P310, P312, P314, P320, P321, P322, P330, P332+P313, P333+P313, P337+P313, P342+P311, P362, P363, P391, P403+P233, P405, and P501
Signal Word
Danger

Computed Properties

XLogP3
3.5
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
2
Exact Mass
160.027277375 g/mol
Monoisotopic Mass
160.027277375 g/mol
Topological Polar Surface Area
58.9Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
205
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes

Patents

Publication Number Title Priority Date
US-10858312-B1 Gossypol isocyanate ester compounds with antileukemic activities and a method of preparing the same 2020-07-08
US-11028217-B1 Thermoplastic polyurethane compositions comprising nitro-substituted polyester diols 2020-03-13
US-2021187361-A1 Golf ball 2019-12-23
EP-3838962-A1 Stable modified polymer polyol dispersions 2019-12-20
US-2021189053-A1 Stable modified polymer polyol dispersions 2019-12-20
US-2021189189-A1 Pressure-sensitive adhesive tape 2019-12-20
US-2021189190-A1 Double-sided pressure-sensitive adhesive tape 2019-12-20
WO-2021123210-A1 Continuous process for recycling 2019-12-20
WO-2021124200-A1 Adhesive primers and articles including the same 2019-12-20
WO-2021127327-A1 Electrodepositable coating composition including a phyllosilicate pigment and a dispersing agent 2019-12-20

Literatures

PMID Publication Date Title Journal
22545400 2012-03-01 A quinoline based bis-urea receptor for anions: a selective receptor for hydrogen sulfate Natural product communications
21172695 2011-02-01 Design and characterization of novel β-cyclodextrin based copolymer materials Carbohydrate research
21302918 2011-02-01 Molecular layer deposition of functional thin films for advanced lithographic patterning ACS applied materials & interfaces
20924924 2010-11-01 Surface-modified activated carbon with β-cyclodextrin--Part II. Adsorption properties Journal of environmental science and health. Part A, Toxic/hazardous substances & environmental engineering
20000603 2010-01-26 Formation of organic nanoscale laminates and blends by molecular layer deposition ACS nano
19883047 2009-11-25 Coupling of triamines with diisocyanates on Au(111) leads to the formation of polyurea networks Journal of the American Chemical Society
18655165 2009-04-01 Immobilization of (1S,2R)-(+)-2-amino-1,2-diphenylethanol derivates on aminated silica gel with different linkages as chiral stationary phases and their enantioseparation evaluation by HPLC Chirality
18242783 2008-10-01 Facile synthesis of dithiatetraaza-macrocycles of potential anti-inflammatory activity European journal of medicinal chemistry
17343467 2007-02-27 First-principles calculation on the conductance of a single 1,4-diisocyanatobenzene molecule with single-walled carbon nanotubes as the electrodes The Journal of chemical physics
15839714 2005-04-27 Layer-by-layer growth on Ge(100) via spontaneous urea coupling reactions Journal of the American Chemical Society
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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