2-chloro-1-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)ethan-1-one - ≥95% , CAS No.304685-85-6

CAS: 304685-85-6 Cat. No.: C1071157 EC Number: 869-968-7 PubChem CID: 722357

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(N1C2=CC=CC=C2)C)C(=O)CCl
• IUPAC Name: 2-chloro-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
• InChIKey: QSYYGYUKZQOGRQ-UHFFFAOYSA-N
• INCHI: 1S/C14H14ClNO/c1-10-8-13(14(17)9-15)11(2)16(10)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
• Isomeric SMILES: CC1=CC(=C(N1C2=CC=CC=C2)C)C(=O)CCl
• PubChem CID: 722357

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrroles
      • Subclass Substituted pyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrroles
• Alternative Parents: Aryl alkyl ketones Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Alpha-chloroketones Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrole - Aryl ketone - Aryl alkyl ketone - Monocyclic benzene moiety - Benzenoid - Alpha-haloketone - Alpha-chloroketone - Heteroaromatic compound - Vinylogous amide - Ketone - Azacycle - Alkyl chloride - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.
• 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: 247.720 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 247.076 Da
• Monoisotopic Mass: 247.076 Da
• Topological Polar Surface Area: 22.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 275.000
• 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