3-Butenylamine hydrochloride - ≥95% , CAS No.17875-18-2

CAS: 17875-18-2 Cat. No.: B167997 Molecular Weight: 107.58 EC Number: 627-654-5

GRADE & PURITY ≥95%

Synonyms

But-3-en-1-aminehydrochloride | But-3-en-1-amine hydrochloride | EN300-191610 | but-3-en-1-ylamine hydrochloride | PD183125 | but-3-en-1-amine;hydrochloride | FT-0693105 | J-011399 | A905360 | STK887613 | BUT-3-EN-1-AMINE HCL | 3-Butenylamine hydrochlorid

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

3-Butenylamine hydrochloride can be used to synthesize 2-(3-butenylamino)-3-chloronaphthalene-1,4-dione via reaction with 2,3-dichloro-1,4-naphthoquinone in the presence of sodium bicarbonate.

Specifications

Synonyms

But-3-en-1-aminehydrochloride | But-3-en-1-amine hydrochloride | EN300-191610 | but-3-en-1-ylamine hydrochloride | PD183125 | but-3-en-1-amine;hydrochloride | FT-0693105 | J-011399 | A905360 | STK887613 | BUT-3-EN-1-AMINE HCL | 3-Butenylamine hydrochlorid

Specifications & Purity

≥95%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488198062
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488198062
• Canonical Smiles: C=CCCN.Cl
• IUPAC Name: but-3-en-1-amine;hydrochloride
• InChIKey: MKEXLMVYRUNCQJ-UHFFFAOYSA-N
• INCHI: 1S/C4H9N.ClH/c1-2-3-4-5;/h2H,1,3-5H2;1H
• Isomeric SMILES: C=CCCN.Cl
• WGK Germany: 3
• Molecular Weight: 107.58
• Reaxy-Rn: 3960580
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3960580&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Quaternary ammonium salts

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Quaternary ammonium salts
• Intermediate Tree Nodes: Not available
• Direct Parent: Quaternary ammonium salts
• Alternative Parents: Organic chloride salts Monoalkylamines Hydrocarbon derivatives Organic cations
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Quaternary ammonium salt - Hydrocarbon derivative - Organic chloride salt - Organic salt - Primary amine - Primary aliphatic amine - Amine - Organic cation - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as quaternary ammonium salts. These are compounds containing positively charged polyatomic ion of the structure NR4+, R being an alkyl group or an aryl group.
• 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: Air sensitive,Moisture sensitive
• Melt Point(°C): 174-180 °C
• Molecular Weight: 107.580 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 107.05 Da
• Monoisotopic Mass: 107.05 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 24.800
• 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. Hui Yang, Zhengbo Cui, Wen Li, Xuemin Guo, Chunyan Lu, Haobo Yuan, Yuyang Hu, Wenxiao Zhang, Xiaodong Li, Junfeng Fang.  (2024)  Functionalized 2D/3D Heterojunction with Reversible Iodine-Alkenes Reaction in Perovskite Solar Cells.  ADVANCED FUNCTIONAL MATERIALS,  34  (46): (2407828).  [PMID:] [10.1002/adfm.202407828]