1,5-naphthalene diisocyanate

Product Information

Molecular Formula:
C12H6N2O2
Molecular Weight:
210.19
Description
1,5-naphthalene diisocyanate is a white to light-yellow crystalline flakes.
Synonyms
1,5-NAPHTHALENEDIISOCYANATE; 1,5-NAPHTHYLENE DIISOCYANATE; 1,5-DIISOCYANATONAPHTHALENE; NAPHTHALENE 1,5-DIISOCYANATE; 1,5-diisocyanato-naphthalen; 1,5-naphthalene; 1,5-naphthyldiisocyanate; desmodur15
IUPAC Name
1,5-diisocyanatonaphthalene
Canonical SMILES
C1=CC2=C(C=CC=C2N=C=O)C(=C1)N=C=O
InChI
InChI=1S/C12H6N2O2/c15-7-13-11-5-1-3-9-10(11)4-2-6-12(9)14-8-16/h1-6H
InChI Key
SBJCUZQNHOLYMD-UHFFFAOYSA-N
Boiling Point
244°C (100 torr)
Melting Point
130°C
Flash Point
311 °F
Purity
98%
Density
1.45
Appearance
White to light-yellow crystalline flakes.
Storage
0-10°C
Vapor Pressure
0.003 mmHg at 75 °F

Safety Information

Hazards
H315:
Causes skin irritation.
H319:
Causes serious eye irritation.
H330:
Fatal if inhaled.
H334:
May cause allergy or asthma symptoms or breathing difficulties if inhaled.
H335:
May cause respiratory irritation.
H412:
Harmful to aquatic life with long-lasting effects.
Precautionary Statement
P260:
Do not breathe dust, fumes, gas, mist, vapours, spray.
P264:
Wash thoroughly after handling.
P273:
Avoid release to the environment.
P304+P340+P310:
IF INHALED:
Remove person to fresh air and keep comfortable for breathing.
Immediately 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
4.8
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
2
Exact Mass
210.042927438 g/mol
Monoisotopic Mass
210.042927438 g/mol
Topological Polar Surface Area
58.9Ų
Heavy Atom Count
16
Formal Charge
0
Complexity
309
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
EP-3757145-A2 Microcellular polyurethane elastomers 2020-10-27
EP-3757145-A3 Microcellular polyurethane elastomers 2020-10-27
US-10934384-B1 Polyurethane elastomer compositions, and processes thereof 2020-09-09
US-10934385-B1 Polyurethane elastomers, bio-additive foam compositions 2020-09-09
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-2021189204-A1 Adhesive, heat-sensitive screen master, and method for producing heat-sensitive screen master 2019-12-24
EP-3842075-A1 Siloxane-containing wound dressing 2019-12-23
US-2021187361-A1 Golf ball 2019-12-23
US-2021189189-A1 Pressure-sensitive adhesive tape 2019-12-20

Literatures

PMID Publication Date Title Journal
21349528 2011-05-01 Surface area and pore structure properties of urethane-based copolymers containing β-cyclodextrin Journal of colloid and interface science
21447151 2011-03-29 Elimination kinetics of diisocyanates after specific inhalative challenges in humans: mass spectrometry analysis, as a basis for biomonitoring strategies Journal of occupational medicine and toxicology (London, England)
21172695 2011-02-01 Design and characterization of novel β-cyclodextrin based copolymer materials Carbohydrate research
16506043 2006-09-01 Biological monitoring of exposure to 1,5-naphthalene diisocyanate and 4,4'-methylenediphenyl diisocyanate International archives of occupational and environmental health
15995877 2005-08-01 Upper reference limits for biomarkers of exposure to aromatic diisocyanates International archives of occupational and environmental health
12944173 2003-05-01 Development, validation and characterization of an analytical method for the quantification of hydrolysable urinary metabolites and plasma protein adducts of 2,4- and 2,6-toluene diisocyanate, 1,5-naphthalene diisocyanate and 4,4'-methylenediphenyl diisocyanate Biomarkers : biochemical indicators of exposure, response, and susceptibility to chemicals
11866019 2002-02-01 Haemorrhagic hypersensitivity pneumonitis due to naphthylene-1,5-diisocyanate The European respiratory journal
11323786 2001-04-01 Respiratory diseases caused by occupational exposure to 1,5-naphthalene-diisocyanate (NDI): Results of workplace-related challenge tests and antibody analyses American journal of industrial medicine
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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