2-Hydroxy-3-nitro-benzonitrile - ≥95% , CAS No.28177-79-9

CAS: 28177-79-9 Cat. No.: H726844 Formula: C₇H₄N₂O₃ Peso molecolare: 164.12 PubChem CID: 12468686

GRADE & PURITY ≥95%

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature,Argon charged

Spedito in

Normal

Purezza

≥95%

Nomi e identificatori

• Sorrisi canonici: C1=CC(=C(C(=C1)[N+](=O)[O-])O)C#N
• IUPAC Name: 2-hydroxy-3-nitrobenzonitrile
• InChIKey: ZUOCMGGILLTISV-UHFFFAOYSA-N
• INCHI: 1S/C7H4N2O3/c8-4-5-2-1-3-6(7(5)10)9(11)12/h1-3,10H
• Isomeri SMILES: C1=CC(=C(C(=C1)[N+](=O)[O-])O)C#N
• CAS alternativo: 28177-79-9
• PubChem CID: 12468686
• Peso molecolare: 164.12

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenols
      • Subclass Nitrophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenols
• Subclass: Nitrophenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenols
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Benzonitriles 1-hydroxy-4-unsubstituted benzenoids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Organooxygen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenol - Nitrobenzene - Nitroaromatic compound - Benzonitrile - 1-hydroxy-4-unsubstituted benzenoid - Monocyclic benzene moiety - C-nitro compound - Organic nitro compound - Carbonitrile - Nitrile - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic nitrogen compound - Cyanide - Organic salt - Organic cation - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as nitrophenols. These are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring 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

Proprietà chimiche e fisiche

• Peso molecolare: 164.120 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 164.022 Da
• Monoisotopic Mass: 164.022 Da
• Topological Polar Surface Area: 89.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 227.000
• 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