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1,3-Phenylene diisocyanate

1,3-Phenylene diisocyanate

Name: 1,3-Phenylene diisocyanate
Brand: BOC Sciences
Rating: 5 (1 reviews)

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Molecular Formula:

C8H4N2O2

Molecular Weight:

160.13

CAS Number:

123-61-5

Catalog Number:

123-61-5

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

Canonical 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.

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.

Computed Properties

XLogP3

3.5

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

160.027277375 g/mol

Monoisotopic Mass

160.027277375 g/mol

Topological Polar Surface Area

58.9Å²

Heavy Atom Count

Formal Charge

Complexity

215

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

Compound Is Canonicalized

Yes

Patents

Publication Number	Title	Priority Date
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CN-114133886-A	Automobile paint surface protective film	2021-12-07
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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