1-(4-Cyanophenyl)piperazine - ≥97% , CAS No.68104-63-2

CAS: 68104-63-2 Cat. No.: C185990 Molecular Weight: 187.2 Beilstein Registry Number: 783828 EC Number: 625-042-2

GRADE & PURITY ≥97%

Synonyms

MFCD01320890 | BP-10548 | A23748 | 4-piperazinobenzenecarbonitrile | 4-Piperazinobenzonitrile, >=97.0% | 4-(4-cyanophenyl)piperazine | DTXSID70987576 | 4-(piperazin-1-yl)benzonitrile | 4-(piperazin-1-yl)-benzonitrile | DJJNYEXRPRQXPD-UHFFFAOYSA-N | FT-068

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

MFCD01320890 | BP-10548 | A23748 | 4-piperazinobenzenecarbonitrile | 4-Piperazinobenzonitrile, >=97.0% | 4-(4-cyanophenyl)piperazine | DTXSID70987576 | 4-(piperazin-1-yl)benzonitrile | 4-(piperazin-1-yl)-benzonitrile | DJJNYEXRPRQXPD-UHFFFAOYSA-N | FT-068

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488192468
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192468
• Canonical Smiles: C1CN(CCN1)C2=CC=C(C=C2)C#N
• IUPAC Name: 4-piperazin-1-ylbenzonitrile
• InChIKey: DJJNYEXRPRQXPD-UHFFFAOYSA-N
• INCHI: 1S/C11H13N3/c12-9-10-1-3-11(4-2-10)14-7-5-13-6-8-14/h1-4,13H,5-8H2
• Isomeric SMILES: C1CN(CCN1)C2=CC=C(C=C2)C#N
• WGK Germany: 2
• Molecular Weight: 187.2
• Beilstein: 783828
• Reaxy-Rn: 783828
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=783828&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Dialkylarylamines Benzonitriles Aniline and substituted anilines Nitriles Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Benzonitrile - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Benzenoid - Monocyclic benzene moiety - Tertiary amine - Secondary amine - Nitrile - Carbonitrile - Secondary aliphatic amine - Azacycle - Organopnictogen compound - Organic nitrogen compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
• 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

• Sensitivity: Moisture sensitive;air sensitive
• Melt Point(°C): 83-86°C
• Molecular Weight: 187.240 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 187.111 Da
• Monoisotopic Mass: 187.111 Da
• Topological Polar Surface Area: 39.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 216.000
• 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