Sbb055408 - ≥95% , CAS No.73911-01-0

CAS: 73911-01-0 Cat. No.: S1037768 Formule: C₁₆H₁₃NO₄ Poids moléculaire: 283.29 PubChem CID: 5337512

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Pureté

≥95%

Noms et identifiants

• Sourires canoniques: COC1=CC=C(C=C1)C=CC(=O)C2=CC(=CC=C2)[N+](=O)[O-]
• IUPAC Name: (E)-3-(4-methoxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
• InChIKey: YPBJAJKMNVQHFX-JXMROGBWSA-N
• INCHI: 1S/C16H13NO4/c1-21-15-8-5-12(6-9-15)7-10-16(18)13-3-2-4-14(11-13)17(19)20/h2-11H,1H3/b10-7+
• Isomères SMILES: COC1=CC=C(C=C1)/C=C/C(=O)C2=CC(=CC=C2)[N+](=O)[O-]
• PubChem CID: 5337512
• Poids moléculaire: 283.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Linear 1,3-diarylpropanoids
      • Subclass Chalcones and dihydrochalcones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Linear 1,3-diarylpropanoids
• Subclass: Chalcones and dihydrochalcones
• Intermediate Tree Nodes: Not available
• Direct Parent: Retrochalcones
• Alternative Parents: Cinnamic acids and derivatives Nitrobenzenes Anisoles Aryl ketones Benzoyl derivatives Styrenes Methoxybenzenes Nitroaromatic compounds Phenoxy compounds Alkyl aryl ethers Acryloyl compounds Enones Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions Organonitrogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Retrochalcone - Cinnamic acid or derivatives - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Anisole - Phenol ether - Styrene - Methoxybenzene - Benzoyl - Aryl ketone - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Acryloyl-group - Alpha,beta-unsaturated ketone - Enone - C-nitro compound - Organic nitro compound - Ketone - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Ether - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organic salt - Organic zwitterion - Organooxygen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as retrochalcones. These are a form of normal chalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 283.280 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 283.084 Da
• Monoisotopic Mass: 283.084 Da
• Topological Polar Surface Area: 72.100 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 394.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Foire aux questions

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 73911-01-0, the molecular formula is C16H13NO4, and the molecular weight is 283.29 g/mol. InChIKey YPBJAJKMNVQHFX-JXMROGBWSA-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.