4-(Aminomethyl)benzonitrile Hydrochloride - ≥98%(HPLC) , CAS No.15996-76-6

CAS: 15996-76-6 Cat. No.: A132657 Molecular Weight: 168.62 Beilstein Registry Number: 14(4)1362 EC Number: 677-095-6

GRADE & PURITY ≥98%(HPLC)

Synonyms

4-Cyanobenzylamine HCL | J-009659 | Benzonitrile, 4-(aminomethyl)-, monohydrochloride | 4-(aminomethyl)benzonitrile;hydrochloride | C00206 | HY-W007809 | 4-(Aminomethyl)benzonitrile hydrochloride, 97% | TS-02287 | 4-Cyanobenzyl amine HCl | BP-13015 | 4-am

Storage

Room temperature

Shipped In

Normal

Overview

4-(Aminomethyl)benzonitrile hydrochloride can be used in the synthesis of fluorescent-labeled bisbenzamidine, which can be a biochemical tool in biomedical studies. It can also be used in the synthesis of 3-(p-benzylamino)-1,2,4,5 tetrazine, used in the modification of alginate hydrogels, employed in cell engineering applications.

Specifications

Synonyms

4-Cyanobenzylamine HCL | J-009659 | Benzonitrile, 4-(aminomethyl)-, monohydrochloride | 4-(aminomethyl)benzonitrile;hydrochloride | C00206 | HY-W007809 | 4-(Aminomethyl)benzonitrile hydrochloride, 97% | TS-02287 | 4-Cyanobenzyl amine HCl | BP-13015 | 4-am

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488196456
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196456
• Canonical Smiles: C1=CC(=CC=C1CN)C#N.Cl
• IUPAC Name: 4-(aminomethyl)benzonitrile;hydrochloride
• InChIKey: QREZLLYPLRPULF-UHFFFAOYSA-N
• INCHI: 1S/C8H8N2.ClH/c9-5-7-1-2-8(6-10)4-3-7;/h1-4H,5,9H2;1H
• Isomeric SMILES: C1=CC(=CC=C1CN)C#N.Cl
• WGK Germany: 3
• Molecular Weight: 168.62
• Beilstein: 14(4)1362
• Reaxy-Rn: 3688597
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3688597&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylmethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines Benzonitriles Aralkylamines Nitriles Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylmethylamine - Benzylamine - Benzonitrile - Aralkylamine - Nitrile - Carbonitrile - Organic nitrogen compound - Cyanide - Hydrocarbon derivative - Hydrochloride - Primary amine - Organonitrogen compound - Primary aliphatic amine - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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

Chemical and Physical Properties

• Solubility: Soluble in water
• Melt Point(°C): 274-284°C
• Molecular Weight: 168.620 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 168.045 Da
• Monoisotopic Mass: 168.045 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 137.000
• 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: 2

XLogP3

References

1. Xia Chen, Jihuai Wu, Guodong Li, Yitian Du, Qi Chen, Chunyan Deng, Yuan Xu, Sijia Zhu, Fangfang Cai, Juanmei Liu, Yuelin Wei, Yunfang Huang.  (2022)  Polarized Molecule 4-(Aminomethyl) Benzonitrile Hydrochloride for Efficient and Stable Perovskite Solar Cells.  ACS Applied Materials & Interfaces,      [PMID:35849842] [10.1021/acsami.2c09058]