Nicotinonitrile - ≥98%(GC) , CAS No.100-54-9

CAS: 100-54-9 Cat. No.: N104919 Peso molecular: 104.11 Beilstein Registry Number: 107711 Número EC: 202-863-0

GRADE & PURITY ≥98%(GC)

Synonyms

3-Pyridyl cyanide | NCGC00248004-02 | NSC17558 | NSC-17558 | 3-Pyridinecarboxylic acid, nitrile | CHEBI:86556 | EC 202-863-0 | SB52234 | 3-cyanopyridine | 3-Pyridinecarbonitrile, 98% | Nicotinonitrile | AC-2424 | AM81277 | BRN 0107711 | DTXSID1026665 | In

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Sinónimos

3-Pyridyl cyanide | NCGC00248004-02 | NSC17558 | NSC-17558 | 3-Pyridinecarboxylic acid, nitrile | CHEBI:86556 | EC 202-863-0 | SB52234 | 3-cyanopyridine | 3-Pyridinecarbonitrile, 98% | Nicotinonitrile | AC-2424 | AM81277 | BRN 0107711 | DTXSID1026665 | In

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Argon charged

Enviado en

Wet ice

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Pureza

≥98%(GC)

Nombres e identificadores

• Pubchem Sid: 504750346
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504750346
• Sonrisas canónicas: C1=CC(=CN=C1)C#N
• IUPAC Name: pyridine-3-carbonitrile
• InChIKey: GZPHSAQLYPIAIN-UHFFFAOYSA-N
• INCHI: 1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H
• Isómeros SMILES: C1=CC(=CN=C1)C#N
• WGK Alemania: 3
• RTECS: QT3030000
• Peso molecular: 104.11
• Beilstein: 107711
• Reaxy-Rn: 107711
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=107711&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass 3-pyridinecarbonitriles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: 3-pyridinecarbonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-pyridinecarbonitriles
• Alternative Parents: Heteroaromatic compounds Nitriles Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-pyridinecarbonitrile - Heteroaromatic compound - Azacycle - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 3-pyridinecarbonitriles. These are organic compounds containing a pyridine ring substituted at the 3-position by a carbonitrile group.
• External Descriptors: a nitrile

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Easily soluble in water, soluble in ethanol, ether, and benzene.
• Sensibilidad: Air & Moisture & Heat Sensitive
• Punto de inflamación (°F): 190.4 °F
• Punto de inflamación (°C): 84℃
• Punto de ebullición (°C): 201°C
• Punto de fusión (°C): 47-51°C
• Peso molecular: 104.110 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 104.037 Da
• Monoisotopic Mass: 104.037 Da
• Topological Polar Surface Area: 36.700 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 111.000
• 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

Referencias

1. Yangyang Sun, Zhuzhu Tang, Yanjun Li, Yongkang Song, Hualei Wang, Dongzhi Wei, Shengli Yang.  (2023)  Identification and evolution of non-traditional nitrilase from Spirosoma linguale DSM 74 with high hydration activity.  BIOORGANIC CHEMISTRY,      [PMID:38185008] [10.1016/j.bioorg.2023.107055]

2. Xue-Jiao Liu, Bao-Di Ma, Xiao-Mei Wu, Yi Xu.  (2023)  Highly Efficient Biosynthesis of Nicotinic Acid by Immobilized Whole Cells of E. coli Expressing Nitrilase in Semi-Continuous Packed-Bed Bioreactor.  Catalysts,  13  (2): (371).  [PMID:] [10.3390/catal13020371]

3. Min Zhang, Dong Peng, Feifei Peng, Anwei Huang, Kaiqiang Song, Qingbing He, Changqing Yin, Jinsong Rao, Yuxin Zhang, Haitao Chen, Dalong Cong, Zhongsheng Li.  (2021)  Effects of Additives Containing Cyanopyridine on Electrodeposition of Bright Al Coatings from AlCl3-EMIC Ionic Liquids.  Coatings,  11  (11): (1396).  [PMID:] [10.3390/coatings11111396]

4. Yu-Ting Shang, Jiufu Qin, Jin-Song Gong, Zi-Kai Wang, Heng Li, Hui Li, Jin-Song Shi, Zheng-Hong Xu.  (2021)  High-throughput screening of a nicotinate dehydrogenase producing Pseudomonas putida mutant for efficient biosynthesis of 6-hydroxynicotinic acid.  Molecular Catalysis,      [PMID:] [10.1016/j.mcat.2021.111600]

5. Hui Zhang, Mengya Li, Jie Li, Guangli Wang, Feng Li, Minghua Xiong.  (2017)  Chaperone-assisted maturation of the recombinant Fe-type nitrile hydratase is insufficient for fully active expression in Escherichia coli.  PROCESS BIOCHEMISTRY,      [PMID:] [10.1016/j.procbio.2017.02.018]

6. Jing Gao, Hao Yu, Liya Zhou, Ying He, Li Ma, Yanjun Jiang.  (2016)  Formation of cross-linked nitrile hydratase aggregates in the pores of tannic-acid-templated magnetic mesoporous silica: Characterization and catalytic application.  BIOCHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.bej.2016.10.005]

7. Guojian Chen, Xiaochen Wang, Jing Li, Wei Hou, Yu Zhou, Jun Wang.  (2015)  Direct Carbonization of Cyanopyridinium Crystalline Dicationic Salts into Nitrogen-Enriched Ultra-Microporous Carbons toward Excellent CO2 Adsorption.  ACS Applied Materials & Interfaces,      [PMID:26234297] [10.1021/acsami.5b04842]

8. Xiaolin Pei, Lirong Yang, Gang Xu, Qiuyan Wang, Jianping Wu.  (2013)  Discovery of a new Fe-type nitrile hydratase efficiently hydrating aliphatic and aromatic nitriles by genome mining.  JOURNAL OF MOLECULAR CATALYSIS B-ENZYMATIC,      [PMID:] [10.1016/j.molcatb.2013.10.015]

9. Wang Hualei, Li Guinan, Li Mingyang, Wei Dongzhi, Wang Xuedong.  (2013)  A novel nitrilase from Rhodobacter sphaeroides LHS-305: cloning, heterologous expression and biochemical characterization.  WORLD JOURNAL OF MICROBIOLOGY & BIOTECHNOLOGY,  30  (1): (245-252).  [PMID:23900907] [10.1007/s11274-013-1445-7]

10. Yanping Wang, Longfang Ren, Xinqing Han, Huaqing Liu, Bing Shi, Taotao Qiang.  (2025)  Sargassum-inspired multifunctional adsorbent by grafting cyanopyridine ionic liquid on down fiber: achieving integrated enhancement of adsorption selectivity and efficiency.  WATER RESEARCH,      [PMID:41389420] [10.1016/j.watres.2025.125136]