3-(Dimethylamino)acrylonitrile - ≥97% , CAS No.2407-68-3

CAS: 2407-68-3 Cat. No.: D155421 Molecular Weight: 96.13 EC Number: 219-305-7

GRADE & PURITY ≥97%

Synonyms

trans-dimethylamino acrylonitrile | UNII-6PU1E16C9W | 3-(Dimethylamino)acrylonitrile | Dibromohydroxyquinoline | (2E)-3-(dimethylamino)prop-2-enenitrile | 2-Propenenitrile,3-(dimethylamino)-,(2E)- | J-015341 | (2E)-3-(Dimethylamino)-2-propenenitrile # | t

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Synonyms

trans-dimethylamino acrylonitrile | UNII-6PU1E16C9W | 3-(Dimethylamino)acrylonitrile | Dibromohydroxyquinoline | (2E)-3-(dimethylamino)prop-2-enenitrile | 2-Propenenitrile, 3-(dimethylamino)-, (2E)- | J-015341 | (2E)-3-(Dimethylamino)-2-propenenitrile # | t

Specifications & Purity

≥97%

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504763616
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763616
• Canonical Smiles: CN(C)C=CC#N
• IUPAC Name: (E)-3-(dimethylamino)prop-2-enenitrile
• InChIKey: ZKKBIZXAEDFPNL-HWKANZROSA-N
• INCHI: 1S/C5H8N2/c1-7(2)5-3-4-6/h3,5H,1-2H3/b5-3+
• Isomeric SMILES: CN(C)/C=C/C#N
• RTECS: UD1302500
• Molecular Weight: 96.13
• Reaxy-Rn: 2037356
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2037356&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Tertiary amines
          • Level6 Trialkylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines
• Direct Parent: Trialkylamines
• Alternative Parents: Nitriles Enamines Allylamines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tertiary aliphatic amine - Allylamine - Nitrile - Carbonitrile - Enamine - Organopnictogen compound - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen.
• 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: light sensitive
• Refractive Index: 1.53
• Boil Point(°C): 115°C/3mmHg(lit.)
• Molecular Weight: 96.130 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 96.0687 Da
• Monoisotopic Mass: 96.0687 Da
• Topological Polar Surface Area: 27.000 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 104.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1