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
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 °C
Melting Point
94 °C
Flash Point
>230 °CF
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 |
