4-Methylphenethylammonium chloride - ≥98% , CAS No.39260-86-1

CAS: 39260-86-1 Cat. No.: M493506 Molecular Weight: 171.67 EC Number: 840-873-2

GRADE & PURITY ≥98%

Synonyms

39260-86-1|2-(p-Tolyl)ethylamine HCl|4-METHYLPHENETHYLAMINE HYDROCHLORIDE|2-(4-methylphenyl)ethan-1-amine hydrochloride|R-beta-Methylphenylethylamine HCl|4-Methylphenylethylamine hydrochloride|2-(4-methylphenyl)ethanamine;hydrochloride|Benzeneethanamine,

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

39260-86-1 | 2-(p-Tolyl)ethylamine HCl | 4-METHYLPHENETHYLAMINE HYDROCHLORIDE | 2-(4-methylphenyl)ethan-1-amine hydrochloride | R-beta-Methylphenylethylamine HCl | 4-Methylphenylethylamine hydrochloride | 2-(4-methylphenyl)ethanamine;hydrochloride | Benzeneethanamine,

Specifications & Purity

≥98%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488198086
• Canonical Smiles: CC1=CC=C(C=C1)CCN.Cl
• IUPAC Name: 2-(4-methylphenyl)ethanamine;hydrochloride
• InChIKey: WTGVGKXHJTZEQD-UHFFFAOYSA-N
• INCHI: 1S/C9H13N.ClH/c1-8-2-4-9(5-3-8)6-7-10;/h2-5H,6-7,10H2,1H3;1H
• Isomeric SMILES: CC1=CC=C(C=C1)CCN.Cl
• Molecular Weight: 171.67
• Reaxy-Rn: 3624860
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3624860&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenethylamines
• Alternative Parents: 2-arylethylamines Toluenes Aralkylamines Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenethylamine - 2-arylethylamine - Aralkylamine - Toluene - Organic nitrogen compound - 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 phenethylamines. These are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine.
• 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

• Sensitivity: Moisture sensitive.
• Molecular Weight: 171.670 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 171.081 Da
• Monoisotopic Mass: 171.081 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 82.700
• 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

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