2-Hydrazinylbenzonitrile hydrochloride - ≥97% , CAS No.1030287-80-9

CAS: 1030287-80-9 Cat. No.: H189397 分子式: C₇H₈ClN₃ 分子量: 169.61

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

仕様と純度

≥97%

保管条件

Room temperature

入荷

Normal

純度

≥97%

名前と識別子

• カノニカル・スマイル: C1=CC=C(C(=C1)C#N)NN.Cl
• IUPAC Name: 2-hydrazinylbenzonitrile;hydrochloride
• InChIKey: RARAOLHRHJYACE-UHFFFAOYSA-N
• INCHI: 1S/C7H7N3.ClH/c8-5-6-3-1-2-4-7(6)10-9;/h1-4,10H,9H2;1H
• 異性体SMILES: C1=CC=C(C(=C1)C#N)NN.Cl
• 分子量: 169.61
• Reaxy-Rn: 21418641
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21418641&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Phenylhydrazines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Phenylhydrazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylhydrazines
• Alternative Parents: Benzonitriles Nitriles Organopnictogen compounds Organic zwitterions Organic chloride salts Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylhydrazine - Benzonitrile - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic chloride salt - Organic salt - Organic zwitterion - Organonitrogen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylhydrazines. These are compounds containing a phenylhydrazide moiety, which consists of a hydrazide substituent attached 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

化学的性質と物理的性質

• 分子量: 169.610 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 169.041 Da
• Monoisotopic Mass: 169.041 Da
• Topological Polar Surface Area: 61.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 146.000
• 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: 2

XLogP3