1-(2-Chloro-6-fluorobenzoyl)piperazine - ≥98% , CAS No.1016491-13-6

CAS: 1016491-13-6 Cat. No.: C971318 Molecular Weight: 242.67 PubChem CID: 20113851

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1)C(=O)C2=C(C=CC=C2Cl)F
• IUPAC Name: (2-chloro-6-fluorophenyl)-piperazin-1-ylmethanone
• InChIKey: MMVJFVUMQOZFQB-UHFFFAOYSA-N
• INCHI: 1S/C11H12ClFN2O/c12-8-2-1-3-9(13)10(8)11(16)15-6-4-14-5-7-15/h1-3,14H,4-7H2
• Isomeric SMILES: C1CN(CCN1)C(=O)C2=C(C=CC=C2Cl)F
• PubChem CID: 20113851
• Molecular Weight: 242.67

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 2-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 2-halobenzoic acids and derivatives
• Alternative Parents: Benzamides Benzoyl derivatives Chlorobenzenes Fluorobenzenes Aryl chlorides Aryl fluorides Piperazines Tertiary carboxylic acid amides Vinylogous halides Amino acids and derivatives Dialkylamines Azacyclic compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Organooxygen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-halobenzoic acid or derivatives - Benzamide - Benzoyl - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - 1,4-diazinane - Piperazine - Vinylogous halide - Tertiary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Secondary aliphatic amine - Secondary amine - Organonitrogen compound - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Amine - Organochloride - Organic oxygen compound - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 2-position of the benzene ring.
• 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: 242.680 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 242.062 Da
• Monoisotopic Mass: 242.062 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 258.000
• 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