3-Nitrochalcone - ≥98% , CAS No.614-48-2

CAS: 614-48-2 Cat. No.: N159421 分子式: C₁₅H₁₁NO₃ 分子量: 253.26 EC番号: 210-384-3

グレード＆純度 ≥98%

Synonyms

M-nitrobenzylidene acetophenone|UPCMLD00WMAL2-117|(E)-3-(3-Nitrophenyl)-1-phenyl-2-propen-1-one|2-Propen-1-one, 3-(3-nitrophenyl)-1-phenyl-, (E)-|(E)-3-(3-nitrophenyl)-1-phenylprop-2-en-1-one|3-(3-Nitro-phenyl)-1-phenyl-propenone|Chalcone, 3-nitro-|2-Propen-1-one, 3-(3-nitrophenyl)-1-phenyl-|(2E)-3-(3-nitrophenyl)-1-phenylprop-2-en-1-one|3-Nitro-trans-chalcone|3-Nitrobenzylideneacetophenone|4-Chloro-.alpha.,.alpha.,.alpha.-trifluoro-3,5-dinitrotoluene|3-(3-nitrophenyl)-1-phenylprop-2-en-1-one|DIFLUOROBENZOIC ACID, 2,6-|o-bromotrifluoromethylbenzene|3-Nitrochalcone

Storage

Room temperature

Shipped In

Normal

仕様

同義語

M-nitrobenzylidene acetophenone | UPCMLD00WMAL2-117 | (E)-3-(3-Nitrophenyl)-1-phenyl-2-propen-1-one | 2-Propen-1-one, 3-(3-nitrophenyl)-1-phenyl-, (E)- | (E)-3-(3-nitrophenyl)-1-phenylprop-2-en-1-one | 3-(3-Nitro-phenyl)-1-phenyl-propenone | Chalcone, 3-nitro- | 2-Propen-1-one, 3-(3-nitrophenyl)-1-phenyl- | (2E)-3-(3-nitrophenyl)-1-phenyl もっと見る

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

純度

≥98%

名前と識別子

パブケム・シド

504763771

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504763771

カノニカル・スマイル

C1=CC=C(C=C1)C(=O)C=CC2=CC(=CC=C2)[N+](=O)[O-]

IUPAC Name

(E)-3-(3-nitrophenyl)-1-phenylprop-2-en-1-one

InChIKey

SMFBODMWKWBFOK-MDZDMXLPSA-N

INCHI

1S/C15H11NO3/c17-15(13-6-2-1-3-7-13)10-9-12-5-4-8-14(11-12)16(18)19/h1-11H/b10-9+

異性体SMILES

C1=CC=C(C=C1)C(=O)/C=C/C2=CC(=CC=C2)[N+](=O)[O-]

RTECS

FL7075490

分子量

253.26

Reaxy-Rn

1464265

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1464265&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: Linear 1,3-diarylpropanoids
• Subclass: Chalcones and dihydrochalcones
• Intermediate Tree Nodes: Not available
• Direct Parent: Retrochalcones
• Alternative Parents: Nitrobenzenes Styrenes Nitroaromatic compounds Benzoyl derivatives Aryl ketones Enones Acryloyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Retrochalcone - Nitrobenzene - Nitroaromatic compound - Benzoyl - Styrene - Aryl ketone - Monocyclic benzene moiety - Benzenoid - Acryloyl-group - Enone - Alpha,beta-unsaturated ketone - Ketone - C-nitro compound - Organic nitro compound - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Aromatic homomonocyclic compound
• 説明: 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

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作用メカニズム

化学的性質と物理的性質

• 融点（°C）: 144 °C
• 分子量: 253.250 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 253.074 Da
• Monoisotopic Mass: 253.074 Da
• Topological Polar Surface Area: 62.900 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 353.000
• 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

よくある質問

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

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 614-48-2, the molecular formula is C15H11NO3, and the molecular weight is 253.26 g/mol. InChIKey SMFBODMWKWBFOK-MDZDMXLPSA-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.