2-Hydroxy-4-nitrobenzonitrile - ≥98% , CAS No.39835-14-8

CAS: 39835-14-8 Cat. No.: H332430 Molecular Weight: 164.12 EC Number: 672-564-1

GRADE & PURITY ≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504758312
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758312
• Canonical Smiles: C1=CC(=C(C=C1[N+](=O)[O-])O)C#N
• IUPAC Name: 2-hydroxy-4-nitrobenzonitrile
• InChIKey: DZNPHVPBCNZVGW-UHFFFAOYSA-N
• INCHI: 1S/C7H4N2O3/c8-4-5-1-2-6(9(11)12)3-7(5)10/h1-3,10H
• Isomeric SMILES: C1=CC(=C(C=C1[N+](=O)[O-])O)C#N
• Molecular Weight: 164.12
• Reaxy-Rn: 2094259
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2094259&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Nitrophenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenols
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Benzonitriles 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenol - Nitrobenzene - Nitroaromatic compound - Benzonitrile - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Refractive Index: n20D1.63 (Predicted)
• Boil Point(°C): 370.61° C at 760 mmHg (Predicted)
• Melt Point(°C): 160-162° C
• Molecular Weight: 164.120 g/mol
• XLogP3: 2.300
• 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