Allyl cyanide - ≥97% , CAS No.109-75-1

CAS: 109-75-1 Cat. No.: A124212 Molecular Weight: 67.09 Beilstein Registry Number: 605352 EC Number: 203-701-1

GRADE & PURITY ≥97%

Synonyms

beta-Butenonitrile | Allyl cyanide, 98% | CH2=CHCH2CN | 3-Cyanopropene | Allylkyanid | STL301993 | A0227 | J-002325 | AI3-18438 | EINECS 203-701-1 | H10716 | WLN: NC2U1 | .beta.-Butenonitrile | FT-0615266 | 2-Butenol-1 | 3-Butenenitrile, 9CI | 3-Cyano-1-p

Storage

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice,FedEx DG Service

Overview

Application

Allyl cyanide is used as an anti-microbial. It is also used as pharmaceutical intermediates.Allyl cyanide is a substance whose toxicity originates through cyanide liberation. Allyl cyanide is also a degradation product of allyl isothiocyanate, a natural compound found in plants that have been shown to exhibit strong antimicrobial activity.

Specifications

Synonyms

beta-Butenonitrile | Allyl cyanide, 98% | CH2=CHCH2CN | 3-Cyanopropene | Allylkyanid | STL301993 | A0227 | J-002325 | AI3-18438 | EINECS 203-701-1 | H10716 | WLN: NC2U1 | .beta.-Butenonitrile | FT-0615266 | 2-Butenol-1 | 3-Butenenitrile, 9CI | 3-Cyano-1-p

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged, Desiccated

Shipped In

Wet ice, FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C=CCC#N
• IUPAC Name: but-3-enenitrile
• InChIKey: SJNALLRHIVGIBI-UHFFFAOYSA-N
• INCHI: 1S/C4H5N/c1-2-3-4-5/h2H,1,3H2
• Isomeric SMILES: C=CCC#N
• WGK Germany: 3
• RTECS: EM8050000
• UN Number: 1992
• Packing Group: III
• Molecular Weight: 67.09
• Beilstein: 605352
• Reaxy-Rn: 605352
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=605352&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Organic cyanides

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Organic cyanides
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitriles
• Alternative Parents: Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Nitrile - Carbonitrile - Organopnictogen compound - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as nitriles. These are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N.
• 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: Not miscible in water;Soluble in ether, alcohol
• Sensitivity: Hygroscopic;Air sensitive
• Refractive Index: 1.406
• Flash Point(°C): 24°C
• Boil Point(°C): 118°C
• Melt Point(°C): -87℃
• Molecular Weight: 67.090 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 67.0422 Da
• Monoisotopic Mass: 67.0422 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 5
• Formal Charge: 0
• Complexity: 65.000
• 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. Liu Ming-Yu, Wang Yu-Yue, Li Han-Zhi, Luo Xue-Mei, Feng Jia-Xun, Zhao Shuai.  (2025)  Remodeling of bacterial nitrilase active pocket improves the capability to degrade glucosinolate-derived nitriles.  WORLD JOURNAL OF MICROBIOLOGY & BIOTECHNOLOGY,  41  (3): (1-11).  [PMID:40011286] [10.1007/s11274-025-04294-x]

2. Zhengdong Wang, Libin Yang, Kai Yang, Bo Sun, Yingge Xu, Xuefeng Zhang.  (2025)  Enhancing Mechanical and Actuation Properties of Silicone Dielectric Elastomers by Polarizable Small Molecule Doping.  MACROMOLECULAR RAPID COMMUNICATIONS,      [PMID:40982652] [10.1002/marc.202500581]