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

CAS: 2719-32-6 Cat. No.: C137149 Formule: NCC₆H₄NCS Poids moléculaire: 160.2 Numéro CE: 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

Vue d’ensemble

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

Synonymes

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

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Store at 2-8°C,Argon charged

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%

Noms et identifiants

• Pubchem Sid: 508809523
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/508809523
• Sourires canoniques: 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
• Isomères SMILES: C1=CC(=CC=C1C#N)N=C=S
• WGK Allemagne: 3
• RTECS: NX8479500
• Poids moléculaire: 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
    • Classe Benzene and substituted derivatives
      • Subclass Benzonitriles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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

Propriétés chimiques et physiques

• Sensibilité: Moisture sensitive；heat sensitive
• Point de fusion (°C): 118-122°C
• Poids moléculaire: 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

Références

1. Shengsong Li, Yongchao Zheng, Weiqiang Chen, Meiling Zheng, He Zheng, Zhe Zhang, Yan Cui, Jinyi Zhong, Chonglin Zhao.  (2019)  Chromo-Fluorogenic Detection of Soman and Its Simulant by Thiourea-Based Rhodamine Probe.  MOLECULES,  24  (5): (827).  [PMID:30813539] [10.3390/molecules24050827]