2-(2-chlorophenyl)-2,3-dihydro-1H-perimidine , CAS No.76139-79-2

CAS: 76139-79-2 Cat. No.: C1033080 Molecular Weight: 280.700 EC Number: 152-529-2

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C2NC3=CC=CC4=C3C(=CC=C4)N2)Cl
• IUPAC Name: 2-(2-chlorophenyl)-2,3-dihydro-1H-perimidine
• InChIKey: VFCSCFYJARCXSF-UHFFFAOYSA-N
• INCHI: 1S/C17H13ClN2/c18-13-8-2-1-7-12(13)17-19-14-9-3-5-11-6-4-10-15(20-17)16(11)14/h1-10,17,19-20H
• Molecular Weight: 280.700

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Secondary alkylarylamines Chlorobenzenes Aryl chlorides Azacyclic compounds Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthalene - Chlorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Azacycle - Organoheterocyclic compound - Secondary amine - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organopnictogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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: 280.700 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 280.077 Da
• Monoisotopic Mass: 280.077 Da
• Topological Polar Surface Area: 24.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 328.000
• 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