4-Cyanophenyl isothiocyanate - ≥98% , CAS No.2719-32-6

CAS: 2719-32-6 Cat. No.: C137149 Formula: NCC₆H₄NCS Molecular Weight: 160.2 EC Number: 220-323-2

GRADE & PURITY ≥98%

Synonyms

J-016688 | DTXSID3062609 | C3169 | J-515609 | A818950 | 4-Isothiocyanatobenzenenitrile | 4-Cyanophenyl isothiocyanate, 98% | CK2523 | 4-cyanophenylisothiocyanate | EN300-60955 | InChI=1/C8H4N2S/c9-5-7-1-3-8(4-2-7)10-6-11/h1-4 | SCHEMBL786739 | p-Cyanophen

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Product Application：

p-Cyanophenyl Isothiocyanate is an synthetic isothiocyanate derivative with potential anti-NF-kB and anti-inflammatory activities. Not a dangerous good if item is equal to or less than 1g/ml and there is less than 100g/ml in the package

Specifications

Synonyms

J-016688 | DTXSID3062609 | C3169 | J-515609 | A818950 | 4-Isothiocyanatobenzenenitrile | 4-Cyanophenyl isothiocyanate, 98% | CK2523 | 4-cyanophenylisothiocyanate | EN300-60955 | InChI=1/C8H4N2S/c9-5-7-1-3-8(4-2-7)10-6-11/h1-4 | SCHEMBL786739 | p-Cyanophen

Specifications & Purity

≥98%

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%

Names and Identifiers

Pubchem Sid

508809523

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508809523

Canonical Smiles

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

IUPAC Name

4-isothiocyanatobenzonitrile

InChIKey

DZFKAXLNKZXNHD-UHFFFAOYSA-N

INCHI

1S/C8H4N2S/c9-5-7-1-3-8(4-2-7)10-6-11/h1-4H

Isomeric SMILES

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

WGK Germany

3

RTECS

NX8479500

Molecular Weight

160.2

Reaxy-Rn

2802621

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2802621&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Sensitivity: Moisture sensitive；heat sensitive
• Melt Point(°C): 118-122°C
• Molecular Weight: 160.200 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 160.01 Da
• Monoisotopic Mass: 160.01 Da
• Topological Polar Surface Area: 68.200 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