1-Naphthyl 3,5-dinitrobenzoate - ≥99% , CAS No.93261-39-3

CAS: 93261-39-3 Cat. No.: N1333328 Molecular Weight: 338.28 PubChem CID: 1822643

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C=CC=C2OC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: naphthalen-1-yl 3,5-dinitrobenzoate
• InChIKey: WYKPSINHJUWDHK-UHFFFAOYSA-N
• INCHI: 1S/C17H10N2O6/c20-17(12-8-13(18(21)22)10-14(9-12)19(23)24)25-16-7-3-5-11-4-1-2-6-15(11)16/h1-10H
• Isomeric SMILES: C1=CC=C2C(=C1)C=CC=C2OC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]
• PubChem CID: 1822643
• Molecular Weight: 338.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzoic acids and derivatives
• Alternative Parents: Naphthalenes Benzoic acid esters Nitrobenzenes Nitroaromatic compounds Benzoyl derivatives Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Nitrobenzoate - Benzoate ester - Naphthalene - Nitrobenzene - Nitroaromatic compound - Benzoyl - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid 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

• Molecular Weight: 338.270 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 338.054 Da
• Monoisotopic Mass: 338.054 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 506.000
• 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