2-Cyanophenyl isocyanate - ≥97% , CAS No.42066-86-4

CAS: 42066-86-4 Cat. No.: C184459 Summenformel: C₈H₄N₂O Molekulargewicht: 144.1 EG-Nummer: 876-111-0

GRADE & PURITY ≥97%

Synonyms

2-CYANOPHENYL ISOCYANATE|42066-86-4|2-isocyanatobenzonitrile|2-Isocyanato-benzonitrile|2-CYANOPHENylisoCYANATE|Benzonitrile, 2-isocyanato-|SCHEMBL136118|DTXSID60370993|FQLNVWAFXQUXGW-UHFFFAOYSA-N|MFCD00829130|AKOS000122289|BS-28003|AM20040444|FT-0612695|E

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

2-CYANOPHENYL ISOCYANATE | 42066-86-4 | 2-isocyanatobenzonitrile | 2-Isocyanato-benzonitrile | 2-CYANOPHENylisoCYANATE | Benzonitrile, 2-isocyanato- | SCHEMBL136118 | DTXSID60370993 | FQLNVWAFXQUXGW-UHFFFAOYSA-N | MFCD00829130 | AKOS000122289 | BS-28003 | AM20040444 | FT-0612695 | E

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

• Kanonisches Lächeln: C1=CC=C(C(=C1)C#N)N=C=O
• IUPAC Name: 2-isocyanatobenzonitrile
• InChIKey: FQLNVWAFXQUXGW-UHFFFAOYSA-N
• INCHI: 1S/C8H4N2O/c9-5-7-3-1-2-4-8(7)10-6-11/h1-4H
• Isomere SMILES: C1=CC=C(C(=C1)C#N)N=C=O
• Molekulargewicht: 144.1
• Reaxy-Rn: 2803393
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2803393&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzonitriles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Isocyanates Propargyl-type 1,3-dipolar organic compounds Nitriles Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - Isocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• External Descriptors: Not available

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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 144.130 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 144.032 Da
• Monoisotopic Mass: 144.032 Da
• Topological Polar Surface Area: 53.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 221.000
• 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 42066-86-4, the molecular formula is C8H4N2O, and the molecular weight is 144.1 g/mol. InChIKey FQLNVWAFXQUXGW-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.