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

CAS: 2719-32-6 Cat. No.: C137149 Summenformel: NCC₆H₄NCS Molekulargewicht: 160.2 EG-Nummer: 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

Übersicht

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

Synonyme

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

Spezifikationen & Reinheit

≥98%

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

≥98%

Namen und Kennungen

• Pubchem Sid: 508809523
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/508809523
• Kanonisches Lächeln: 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
• Isomere SMILES: C1=CC(=CC=C1C#N)N=C=S
• WGK Deutschland: 3
• RTECS: NX8479500
• Molekulargewicht: 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
    • 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: 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
• 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；heat sensitive
• Schmelzpunkt (°C): 118-122°C
• Molekulargewicht: 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

Referenzen

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]