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

CAS: 40465-45-0 Cat. No.: C134152 Fórmula: NCC₆H₄NCO Peso molecular: 144.13 Número EC: 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

Descripción general

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

Sinónimos

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

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C,Argon charged

Enviado en

Wet ice

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Pureza

≥97%

Nombres e identificadores

Pubchem Sid

508809524

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508809524

Sonrisas canónicas

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

Isómeros SMILES

C1=CC(=CC=C1C#N)N=C=O

WGK Alemania

3

Peso molecular

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
    • Clase Benzene and substituted derivatives
      • Subclass Benzonitriles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Sensibilidad: Moisture sensitive
• Peso molecular: 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