1-(2-Chloro-4-(4-chlorophenyl)butyl)-1H-imidazole - ≥98% , CAS No.67085-12-5

CAS: 67085-12-5 Cat. No.: B726820 Molecular Weight: 269.17 EC Number: 614-018-7 PubChem CID: 12432034

GRADE & PURITY ≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥98%

Storage

Store at 2-8°C

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: C1=CC(=CC=C1CCC(CN2C=CN=C2)Cl)Cl
• IUPAC Name: 1-[2-chloro-4-(4-chlorophenyl)butyl]imidazole
• InChIKey: PJMMKIMXEKRAAT-UHFFFAOYSA-N
• INCHI: 1S/C13H14Cl2N2/c14-12-4-1-11(2-5-12)3-6-13(15)9-17-8-7-16-10-17/h1-2,4-5,7-8,10,13H,3,6,9H2
• Isomeric SMILES: C1=CC(=CC=C1CCC(CN2C=CN=C2)Cl)Cl
• PubChem CID: 12432034
• Molecular Weight: 269.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylbutylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylbutylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbutylamines
• Alternative Parents: Chlorobenzenes N-substituted imidazoles Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylbutylamine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - N-substituted imidazole - Imidazole - Azole - Heteroaromatic compound - Organoheterocyclic compound - Azacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Alkyl halide - Alkyl chloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylbutylamines. These are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine.
• 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: 269.170 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 268.053 Da
• Monoisotopic Mass: 268.053 Da
• Topological Polar Surface Area: 17.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 217.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1