1,5-Naphthalene Diisocyanate - ≥98%(GC) , CAS No.3173-72-6

CAS: 3173-72-6 Cat. No.: N133108 Molecular Weight: 210.19 Beilstein Registry Number: 13(4)342 EC Number: 221-641-4

GRADE & PURITY ≥98%(GC)

Synonyms

FT-0600668 | 4-13-00-00342 (Beilstein Handbook Reference) | CCRIS 8920 | 1,5-NDI | 1,5-naphthalenediisocyanate | UNII-0ORB22ST7M | Q2786152 | NSC 240728 | NAPHTHALENE DIISOCYANATE, 1,5- | 1,5-NAPHTHALENE DIISOCYANATE [IARC] | N0168 | 1,5-Naphthalene diiso

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

FT-0600668 | 4-13-00-00342 (Beilstein Handbook Reference) | CCRIS 8920 | 1, 5-NDI | 1, 5-naphthalenediisocyanate | UNII-0ORB22ST7M | Q2786152 | NSC 240728 | NAPHTHALENE DIISOCYANATE, 1, 5- | 1, 5-NAPHTHALENE DIISOCYANATE [IARC] | N0168 | 1, 5-Naphthalene diiso

Specifications & Purity

≥98%(GC)

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(GC)

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=CC=C2N=C=O)C(=C1)N=C=O
• IUPAC Name: 1,5-diisocyanatonaphthalene
• InChIKey: SBJCUZQNHOLYMD-UHFFFAOYSA-N
• INCHI: 1S/C12H6N2O2/c15-7-13-11-5-1-3-9-10(11)4-2-6-12(9)14-8-16/h1-6H
• Isomeric SMILES: C1=CC2=C(C=CC=C2N=C=O)C(=C1)N=C=O
• RTECS: NQ9600000
• UN Number: 2206
• Packing Group: II
• Molecular Weight: 210.19
• Beilstein: 13(4)342
• Reaxy-Rn: 2212353
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2212353&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Isocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthalene - Isocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• External Descriptors: naphthalenes

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: humidity and heat sensitive
• Boil Point(°C): 183 °C/10 mmHg
• Melt Point(°C): 128.0-132.0 °C
• Molecular Weight: 210.190 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 210.043 Da
• Monoisotopic Mass: 210.043 Da
• Topological Polar Surface Area: 58.900 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 309.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

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