1,3-Phenylene diisocyanate
Product Information
Molecular Formula
C8H4N2O2
Molecular Weight
160.13
Description
1,3-Phenylene diisocyanate is a chemical compound primarily used in biomedical applications for drug development. Crucial in polymer, elastomer and resin synthesis, it contributes to the production of medications for diseases like asthma and arthritis.
Synonyms
1,3-diisocyanatobenzene; 1,3-Phenylenediisocyanate; m-Phenylenediisocyanate; 123-61-5; Benzene1,3-diisocyanate; Benzene,1,3-diisocyanato-
IUPAC Name
1,3-diisocyanatobenzene
SMILES
C1=CC(=CC(=C1)N=C=O)N=C=O
InChI
InChI=1S/C8H4N2O2/c11-5-9-7-2-1-3-8(4-7)10-6-12/h1-4H
InChI Key
VGHSXKTVMPXHNG-UHFFFAOYSA-N
Boiling Point
121°C25 mm Hg(lit.)
Melting Point
49-51°C(lit.)
Flash Point
>230 °F
Purity
95%
Density
1.17g/cm3
Appearance
White to off-white fused solid
Storage
Refrigerator (+4°C)
Refractive Index
1.4900 (estimate)
Safety Information
Hazards
H301+H331:
Toxic if swallowed.
Toxic if inhaled.
H315:
Causes skin irritation.
H319:
Causes serious eye irritation.
H334:
May cause allergy or asthma symptoms or breathing difficulties if inhaled.
H335:
May cause respiratory irritation.
Toxic if swallowed.
Toxic if inhaled.
H315:
Causes skin irritation.
H319:
Causes serious eye irritation.
H334:
May cause allergy or asthma symptoms or breathing difficulties if inhaled.
H335:
May cause respiratory irritation.
Precautionary Statement
P261:
Avoid breathing dust, fumes, gas, mist, vapours, spray. [As modified by IV ATP].
P264:
Wash thoroughly after handling.
P301+P310+P330:
IF SWALLOWED:
Immediately call a POISON CENTER or doctor/physician.
Rinse mouth.
P304+P340+P311:
IF INHALED:
Remove person to fresh air and keep comfortable for breathing.
Call a POISON CENTER or doctor/physician.
P342+P311:
If experiencing respiratory symptoms:
Call a POISON CENTER or doctor/physician.
P403+P233:
Store in a well ventilated place.
Keep container tightly closed.
Avoid breathing dust, fumes, gas, mist, vapours, spray. [As modified by IV ATP].
P264:
Wash thoroughly after handling.
P301+P310+P330:
IF SWALLOWED:
Immediately call a POISON CENTER or doctor/physician.
Rinse mouth.
P304+P340+P311:
IF INHALED:
Remove person to fresh air and keep comfortable for breathing.
Call a POISON CENTER or doctor/physician.
P342+P311:
If experiencing respiratory symptoms:
Call a POISON CENTER or doctor/physician.
P403+P233:
Store in a well ventilated place.
Keep container tightly closed.
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
215
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 |
|---|---|---|
| CN-114195263-A | Biochemical pond of sewage degree of depth denitrogenation | 2022-02-18 |
| CN-114057979-A | Cyclodextrin porous polymer and mechanochemical preparation method and application thereof | 2021-12-16 |
| CN-114149345-A | Method for preparing isocyanate | 2021-12-09 |
| CN-113999336-A | Star cis-1, 4-polyisoprene with high green strength and preparation method thereof | 2021-12-08 |
| CN-114133886-A | Automobile paint surface protective film | 2021-12-07 |
| CN-113969096-A | High-strength room-temperature self-repairing polyurea coating material and preparation method thereof | 2021-11-29 |
| JP-2022027803-A | Moisture-curable one-component adhesive composition and laminate | 2021-11-29 |
| CN-114015007-A | Fluorine-containing polyurethane single-ion polymer electrolyte membrane and preparation method and application thereof | 2021-11-23 |
| CN-113831493-A | Self-repairing polyurethane elastomer containing six-fold intermolecular hydrogen bonds and preparation method thereof | 2021-09-27 |
| CN-113547450-A | Polishing pad, grinding apparatus, and method of manufacturing semiconductor device | 2021-09-22 |
Literatures
| PMID | Publication Date | Title | Journal |
|---|---|---|---|
| 18163541 | 2008-01-01 | Ionic liquid-based preparation of cellulose-dendrimer films as solid supports for enzyme immobilization | Biomacromolecules |
