4-Cyanophenyl isocyanate - ≥97% , CAS No.40465-45-0

CAS: 40465-45-0 Cat. No.: C134152 Summenformel: NCC₆H₄NCO Molekulargewicht: 144.13 EG-Nummer: 254-934-0

GRADE & PURITY ≥97%

Synonyms

EINECS 254-934-0 | UNII-GOU22OT3BX | MFCD00037038 | SCHEMBL135741 | A825118 | STR02688 | 4-Isocyanatobenzonitrile | Benzonitrile, 4-isocyanato- | p-Cyanophenyl isocyanate | EN300-28749 | 1-cyano-4-isocyanato-benzene | FT-0618306 | p-cyanophenylisocyanate

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Übersicht

4-Cyanophenyl isocyanate, also known as 4-isocyanatobenzonitrile, is an aryl isocyanate. It alters the surface of silk sericin in lithium chloride/dimethyl sulfoxide solvent by forming urethane linkages.

Specifications

Synonyme

EINECS 254-934-0 | UNII-GOU22OT3BX | MFCD00037038 | SCHEMBL135741 | A825118 | STR02688 | 4-Isocyanatobenzonitrile | Benzonitrile, 4-isocyanato- | p-Cyanophenyl isocyanate | EN300-28749 | 1-cyano-4-isocyanato-benzene | FT-0618306 | p-cyanophenylisocyanate

Spezifikationen & Reinheit

≥97%

Storage

Store at 2-8°C,Argon charged

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥97%

Namen und Kennungen

• Pubchem Sid: 508809524
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/508809524
• Kanonisches Lächeln: C1=CC(=CC=C1C#N)N=C=O
• IUPAC Name: 4-isocyanatobenzonitrile
• InChIKey: TVSXDZNUTPLDKY-UHFFFAOYSA-N
• INCHI: 1S/C8H4N2O/c9-5-7-1-3-8(4-2-7)10-6-11/h1-4H
• Isomere SMILES: C1=CC(=CC=C1C#N)N=C=O
• WGK Deutschland: 3
• Molekulargewicht: 144.13
• Reaxy-Rn: 2935916
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2935916&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

• Empfindlichkeit: Moisture sensitive
• 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: 213.000
• 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