4-Benzylpyridine - ≥98%(GC) , CAS No.2116-65-6

CAS: 2116-65-6 Cat. No.: B152132 Molecular Weight: 169.23 Beilstein Registry Number: 115831 EC Number: 218-319-0

GRADE & PURITY ≥98%(GC)

Synonyms

A815178 | Pyridine, 4-benzyl- | 4-(phenylmethyl)pyridine | B0437 | EINECS 218-319-0 | phenyl-(4-pyridinyl)methane | UNII-1P29GQM0OH | 4-benzyl pyridine | EN300-20244 | 4-BENZYLPYRIDINE | 4-Benzyl-pyridine | Z104477464 | BDBM50123254 | AKOS000119387 | MFCD

Storage

Room temperature,Argon charged

Shipped In

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Overview

Applications

4-Benzylpyridine is a benzylpyridine with antifungal properties. 4-Benzylpyridine has been used as a reactant in the synthesis of bis(alkylpyridinium)alkanes as antifungal agents.

Specifications

Synonyms

A815178 | Pyridine, 4-benzyl- | 4-(phenylmethyl)pyridine | B0437 | EINECS 218-319-0 | phenyl-(4-pyridinyl)methane | UNII-1P29GQM0OH | 4-benzyl pyridine | EN300-20244 | 4-BENZYLPYRIDINE | 4-Benzyl-pyridine | Z104477464 | BDBM50123254 | AKOS000119387 | MFCD

Specifications & Purity

≥98%(GC)

Storage

Room temperature, Argon charged

Shipped In

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Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488182248
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182248
• Canonical Smiles: C1=CC=C(C=C1)CC2=CC=NC=C2
• IUPAC Name: 4-benzylpyridine
• InChIKey: DBOLXXRVIFGDTI-UHFFFAOYSA-N
• INCHI: 1S/C12H11N/c1-2-4-11(5-3-1)10-12-6-8-13-9-7-12/h1-9H,10H2
• Isomeric SMILES: C1=CC=C(C=C1)CC2=CC=NC=C2
• WGK Germany: 3
• RTECS: US2625000
• Molecular Weight: 169.23
• Beilstein: 115831
• Reaxy-Rn: 115831
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=115831&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridines and derivatives
• Alternative Parents: Benzene and substituted derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenoid - Pyridine - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: 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: a small molecule

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

Associated Targets(Human)

SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

Discover Target: SLC6A2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLC6A4 Tclin Serotonin transporter (12625 Activities)

Discover Target: SLC6A4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLC6A3 Tclin Dopamine transporter (10535 Activities)

Discover Target: SLC6A3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in ethanol, ethyl ether. Insoluble in water.
• Sensitivity: Air sensitive
• Refractive Index: 1.5800 - 1.5830
• Flash Point(°F): 239 °F
• Flash Point(°C): 115 °C
• Boil Point(°C): 287 °C
• Melt Point(°C): 11 °C
• Molecular Weight: 169.220 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 169.089 Da
• Monoisotopic Mass: 169.089 Da
• Topological Polar Surface Area: 12.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 132.000
• 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

References

1. Maosheng Chen, Chenyu Ye, Chengqin Dai, Ruixiang Li, Ruijuan Qi, Chunhua Luo, Hui Peng, Hechun Lin.  (2023)  Self-assembly formation of CuI hybrid micron phosphors with tunable emission for multifunctional applications.  JOURNAL OF COLLOID AND INTERFACE SCIENCE,      [PMID:36791481] [10.1016/j.jcis.2023.01.083]

2. Dongheng Zhao, Qian Ma, Ying Sun, Lingyu Li, Huayushuo Zhang, Bolong Li, Zhiqiang Liu, Xiaomei Jiang.  (2025)  Highly Luminescent Zero-Dimensional Organic Metal (Zn, Mn) Alloyed Halides as Single-Component Yellow Phosphor for White LED Applications.  ACS Applied Energy Materials,      [PMID:] [10.1021/acsaem.4c02723]

3. Qingzheng Kong, Xiaomei Jiang, Ying Sun, Jianguo Zhu, Xutang Tao.  (2024)  Yellow-emissive organic copper(I) halide single crystals with [Cu4I4] cubane unit as efficient X-ray scintillators.  Inorganic Chemistry Frontiers,      [PMID:] [10.1039/D4QI00500G]