6-Chloro-α-phenyl-3-pyridazineacetonitrile - ≥97% , CAS No.73535-73-6

CAS: 73535-73-6 Cat. No.: C349272 Molecular Weight: 229.67 EC Number: 678-934-9

GRADE & PURITY ≥97%

Synonyms

AKOS016044771 | J-506166 | 2-phenyl-2-(6-chloro-3-pyridazinyl)acetonitrile | AKOS002666641 | AVFQUMVXIBTANI-UHFFFAOYSA-N | FT-0680430 | 2-(6-chloropyridazin-3-yl)-2-phenylacetonitrile, AldrichCPR | 6-Chloro-^a-phenyl-3-pyridazineacetonitrile | A853675 | 6

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS016044771 | J-506166 | 2-phenyl-2-(6-chloro-3-pyridazinyl)acetonitrile | AKOS002666641 | AVFQUMVXIBTANI-UHFFFAOYSA-N | FT-0680430 | 2-(6-chloropyridazin-3-yl)-2-phenylacetonitrile, AldrichCPR | 6-Chloro-^a-phenyl-3-pyridazineacetonitrile | A853675 | 6

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488195615
• Canonical Smiles: C1=CC=C(C=C1)C(C#N)C2=NN=C(C=C2)Cl
• IUPAC Name: 2-(6-chloropyridazin-3-yl)-2-phenylacetonitrile
• InChIKey: AVFQUMVXIBTANI-UHFFFAOYSA-N
• INCHI: 1S/C12H8ClN3/c13-12-7-6-11(15-16-12)10(8-14)9-4-2-1-3-5-9/h1-7,10H
• Isomeric SMILES: C1=CC=C(C=C1)C(C#N)C2=NN=C(C=C2)Cl
• Molecular Weight: 229.67
• Reaxy-Rn: 4315621
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4315621&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyridazines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyridazines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridazines and derivatives
• Alternative Parents: Benzene and substituted derivatives Aryl chlorides Heteroaromatic compounds Nitriles Azacyclic compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl chloride - Aryl halide - Monocyclic benzene moiety - Pyridazine - Benzenoid - Heteroaromatic compound - Carbonitrile - Nitrile - Azacycle - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organochloride - Organonitrogen compound - Cyanide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridazines and derivatives. These are compounds containing a pyridazine ring, which is a six-member aromatic ring containing two nitrogen atoms at positions 1 and 2, and four carbon atoms.
• 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

• Melt Point(°C): 128-130°
• Molecular Weight: 229.660 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 229.041 Da
• Monoisotopic Mass: 229.041 Da
• Topological Polar Surface Area: 49.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 267.000
• 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