4-Pyridineacetonitrile - ≥97% , CAS No.13121-99-8

CAS: 13121-99-8 Cat. No.: D302357 Summenformel: C₇H₆N₂ Molekulargewicht: 118.139 EG-Nummer: 816-873-3

GRADE & PURITY ≥97%

Synonyms

BMVSAKPRNWZCPG-UHFFFAOYSA-N | SY012818 | BS-13013 | AKOS000159461 | FT-0649715 | 4-Pyridineacetonitrile | DTXSID10399437 | SCHEMBL254403 | 4-Pyridylacetonitrile | 2-(4-Pyridyl)acetonitrile | MFCD03412601 | AMY22574 | SB52364 | pyridin-4-ylacetonitrile | P

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyme

BMVSAKPRNWZCPG-UHFFFAOYSA-N | SY012818 | BS-13013 | AKOS000159461 | FT-0649715 | 4-Pyridineacetonitrile | DTXSID10399437 | SCHEMBL254403 | 4-Pyridylacetonitrile | 2-(4-Pyridyl)acetonitrile | MFCD03412601 | AMY22574 | SB52364 | pyridin-4-ylacetonitrile | P

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: 504762849
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762849
• Kanonisches Lächeln: C1=CN=CC=C1CC#N
• IUPAC Name: 2-pyridin-4-ylacetonitrile
• InChIKey: BMVSAKPRNWZCPG-UHFFFAOYSA-N
• INCHI: 1S/C7H6N2/c8-4-1-7-2-5-9-6-3-7/h2-3,5-6H,1H2
• Isomere SMILES: C1=CN=CC=C1CC#N
• Molekulargewicht: 118.139
• Reaxy-Rn: 471559
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=471559&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Pyridines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Pyridines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridines and derivatives
• Alternative Parents: Heteroaromatic compounds Nitriles Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine - Heteroaromatic compound - Azacycle - Nitrile - Carbonitrile - Organic nitrogen compound - Cyanide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
• 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

• Löslichkeit: Slightly soluble in water.
• Molekulargewicht: 118.140 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 118.053 Da
• Monoisotopic Mass: 118.053 Da
• Topological Polar Surface Area: 36.700 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 116.000
• 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. Yue Huang, Yang Liu, Chuan Dong, Qi Zan, Feng Feng, Ruibing Wang, Shaomin Shuang.  (2025)  A Dual-Channel Fluorescent Probe with Mitochondria-Immobilization: Detecting Polarity and Viscosity During Mitophagy.  BIOSENSORS & BIOELECTRONICS,      [PMID:39954518] [10.1016/j.bios.2025.117246]

2. Lingchen Wang, Wenqiang Song, Fengxia Li, Shaomin Shuang, Shengmei Song, Yunfeng Yang, Yue Huang, Kun Wang.  (2025)  Mitochondria-immobilized fluorescent probes for viscosity and cellular imaging.  SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,      [PMID:40876348] [10.1016/j.saa.2025.126847]

3. Wenhao Su, Zhouyu Jiang, Arshad Khan, Rabia Usman, Mingliang Wang.  (2025)  Charge-transfer cocrystal engineering of anthracene chalcone compound containing cyano group: DFT-guided modulation of solid-state optical properties.  Computational and Theoretical Chemistry,      [PMID:] [10.1016/j.comptc.2025.115465]