2,3-Epoxy-3-(o-nitrophenyl)propiophenone , CAS No.7152-68-3

CAS: 7152-68-3 Cat. No.: E1328354 PubChem CID: 95229

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

Canonical Smiles

C1=CC=C(C=C1)C(=O)C2C(O2)C3=CC=CC=C3[N+](=O)[O-]

IUPAC Name

[3-(2-nitrophenyl)oxiran-2-yl]-phenylmethanone

InChIKey

YYDCQFLIOWAXNZ-UHFFFAOYSA-N

INCHI

1S/C15H11NO4/c17-13(10-6-2-1-3-7-10)15-14(20-15)11-8-4-5-9-12(11)16(18)19/h1-9,14-15H

Isomeric SMILES

C1=CC=C(C=C1)C(=O)C2C(O2)C3=CC=CC=C3[N+](=O)[O-]

Alternate CAS

7152-68-3

PubChem CID

95229

NSC Number

24798

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Benzoyl derivatives Aryl alkyl ketones Oxirane carboxylic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Dialkyl ethers Organopnictogen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Nitrobenzene - Nitroaromatic compound - Benzoyl - Aryl alkyl ketone - Monocyclic benzene moiety - Oxirane carboxylic acid or derivatives - Benzenoid - C-nitro compound - Organic nitro compound - Dialkyl ether - Oxirane - Ether - Organic oxoazanium - Oxacycle - Organoheterocyclic compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organonitrogen compound - Organic nitrogen compound - Organic zwitterion - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and 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

• Molecular Weight: 269.250 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 269.069 Da
• Monoisotopic Mass: 269.069 Da
• Topological Polar Surface Area: 75.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 386.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Frequently Asked Questions

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 7152-68-3. InChIKey YYDCQFLIOWAXNZ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.