1-Allylimidazole - ≥97%(GC) , CAS No.31410-01-2

CAS: 31410-01-2 Cat. No.: A151399 Molecular Weight: 108.14 Beilstein Registry Number: 23(5)4,266 EC Number: 250-618-1

GRADE & PURITY ≥97%(GC)

Synonyms

1-prop-2-enylimidazole | 1-Allyl-1H-imidazole # | BBL027934 | W-106905 | Z104477560 | EINECS 250-618-1 | N-Allylimidazole | InChI=1/C6H8N2/c1-2-4-8-5-3-7-6-8/h2-3,5-6H,1,4H | UNII-M6Y3FS79AQ | 1-allyl imidazole | DTXSID30185339 | 6-Methyl-3,4-dihydro-1,2,

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1-prop-2-enylimidazole | 1-Allyl-1H-imidazole # | BBL027934 | W-106905 | Z104477560 | EINECS 250-618-1 | N-Allylimidazole | InChI=1/C6H8N2/c1-2-4-8-5-3-7-6-8/h2-3, 5-6H, 1, 4H | UNII-M6Y3FS79AQ | 1-allyl imidazole | DTXSID30185339 | 6-Methyl-3, 4-dihydro-1, 2,

Specifications & Purity

≥97%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥97%(GC)

Names and Identifiers

• Pubchem Sid: 488183261
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183261
• Canonical Smiles: C=CCN1C=CN=C1
• IUPAC Name: 1-prop-2-enylimidazole
• InChIKey: XLXCHZCQTCBUOX-UHFFFAOYSA-N
• INCHI: 1S/C6H8N2/c1-2-4-8-5-3-7-6-8/h2-3,5-6H,1,4H2
• Isomeric SMILES: C=CCN1C=CN=C1
• Molecular Weight: 108.14
• Beilstein: 23(5)4,266
• Reaxy-Rn: 605953
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=605953&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 N-substituted imidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: N-substituted imidazoles
• Alternative Parents: Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-substituted imidazole - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-substituted imidazoles. These are heterocyclic compounds containing an imidazole ring substituted at position 1.
• 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: It is soluble in water.
• Refractive Index: 1.505
• Flash Point(°F): 213°F
• Flash Point(°C): 101°C
• Boil Point(°C): 212-213℃
• Molecular Weight: 108.140 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 108.069 Da
• Monoisotopic Mass: 108.069 Da
• Topological Polar Surface Area: 17.800 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 80.600
• 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

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