4-Nitrochalcone - ≥95%(HPLC) , CAS No.1222-98-6

CAS: 1222-98-6 Cat. No.: N159422 Formula: C₁₅H₁₁NO₃ Peso molecolare: 253.26 Beilstein Registry Number: 7(2)429 Numero EC: 214-949-5

QUALITÀ & PUREZZA ≥95%(HPLC)

Synonyms

(E)-3-(4-Nitro-phenyl)-1-phenyl-propenone | NSC-27184 | DTXSID7049211 | MFCD00007382 | NSC636936 | NSC-636936 | CHALCONE, 4-NITRO- | A804866 | Tox21_202976 | 4-Nitrochalcone | 4-07-00-01666 (Beilstein Handbook Reference) | EINECS 209-276-9 | (2E)-3-(4-nit

Storage

Store at 2-8°C

Shipped In

Wet ice

Panoramica

Mutagenic activity of 4-nitrochalcone on two strains of Salmonella typhimurium (TA98 and TA100) with and without rat liver microsomal and cytosolic enzymes has been tested

Application

4-Nitrochalcone was used in the synthesis of 2,3-dibromo-4-nitrochalcone.

Specifiche

Sinonimi

(E)-3-(4-Nitro-phenyl)-1-phenyl-propenone | NSC-27184 | DTXSID7049211 | MFCD00007382 | NSC636936 | NSC-636936 | CHALCONE, 4-NITRO- | A804866 | Tox21_202976 | 4-Nitrochalcone | 4-07-00-01666 (Beilstein Handbook Reference) | EINECS 209-276-9 | (2E)-3-(4-nit

Specifiche e purezza

≥95%(HPLC)

Condizioni di conservazione di stoccaggio

Store at 2-8°C

Spedito in

Wet ice

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥95%(HPLC)

Nomi e identificatori

Pubchem Sid

488195522

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488195522

Sorrisi canonici

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

IUPAC Name

(E)-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one

InChIKey

WDZGGAFMGIOIQS-DHZHZOJOSA-N

INCHI

1S/C15H11NO3/c17-15(13-4-2-1-3-5-13)11-8-12-6-9-14(10-7-12)16(18)19/h1-11H/b11-8+

Isomeri SMILES

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

WGK Germania

2

RTECS

FL7075500

Peso molecolare

253.26

Beilstein

7(2)429

Reaxy-Rn

400543

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=400543&ln=

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: 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
• Descrizione: 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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Meccanismi d'azione

Proprietà chimiche e fisiche

• Punto di fusione (°C): 163-167℃
• Peso molecolare: 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: 345.000
• 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