(2-Butyl-4-chloro-1H-imidazol-5-yl)methanol - ≥98% , CAS No.79047-41-9

CAS: 79047-41-9 Cat. No.: M769220 Molecular Weight: 188.65 EC Number: 616-661-9 PubChem CID: 2735662

GRADE & PURITY ≥98%

Synonyms

2-Butyl-4-chloroimidazole-5-methanol | 2-n-Butyl-4-chloro-5-(hydroxymethyl)imidazole | 5-Chloro-2-butylimidazole-4-methanol | 2-Butyl-4-chloro-5-(hydroxymethyl)imidazole | 2-Butyl-4-chloro-5-hydroxymethyl-1H-imidazole

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

2-Butyl-4-chloroimidazole-5-methanol | 2-n-Butyl-4-chloro-5-(hydroxymethyl)imidazole | 5-Chloro-2-butylimidazole-4-methanol | 2-Butyl-4-chloro-5-(hydroxymethyl)imidazole | 2-Butyl-4-chloro-5-hydroxymethyl-1H-imidazole

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCCCC1=NC(=C(N1)CO)Cl
• IUPAC Name: (2-butyl-4-chloro-1H-imidazol-5-yl)methanol
• InChIKey: DXSZKDOOHOBZMT-UHFFFAOYSA-N
• INCHI: 1S/C8H13ClN2O/c1-2-3-4-7-10-6(5-12)8(9)11-7/h12H,2-5H2,1H3,(H,10,11)
• Isomeric SMILES: CCCCC1=NC(=C(N1)CO)Cl
• WGK Germany: 3
• PubChem CID: 2735662
• Molecular Weight: 188.65

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Trisubstituted imidazoles
            • Level7 2,4,5-trisubstituted imidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles - Trisubstituted imidazoles
• Direct Parent: 2,4,5-trisubstituted imidazoles
• Alternative Parents: Aryl chlorides Heteroaromatic compounds Azacyclic compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,4,5-trisubstituted-imidazole - Aryl chloride - Aryl halide - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Aromatic alcohol - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Alcohol - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2,4,5-trisubstituted imidazoles. These are imidazoles in which the imidazole ring is substituted at positions 2, 4, and 5.
• 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

• Molecular Weight: 188.650 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 188.072 Da
• Monoisotopic Mass: 188.072 Da
• Topological Polar Surface Area: 48.900 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 134.000
• 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