3′,4′-(Methylenedioxy)acetophenone - ≥98% , CAS No.3162-29-6

CAS: 3162-29-6 Cat. No.: M102469 Formula: C₉H₈O₃ Peso molecolare: 164.16 Numero EC: 221-613-1

GRADE & PURITY ≥98%

Synonyms

3,4-Methylen-dioxy-acetophenon | FS-3660 | InChI=1/C9H8O3/c1-6(10)7-2-3-8-9(4-7)12-5-11-8/h2-4H,5H2,1H3 | 1-(benzo[d][1,3]dioxol-5-yl)ethan-1-one | 1-acetyl-3,4-(methylenedioxy)benzene | Acetopiperone | 1-(1,3-Benzodioxol-5-yl)-1-ethanone | AI3-30572 | 1-

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

3,4-Methylen-dioxy-acetophenon | FS-3660 | InChI=1/C9H8O3/c1-6(10)7-2-3-8-9(4-7)12-5-11-8/h2-4H,5H2,1H3 | 1-(benzo[d][1,3]dioxol-5-yl)ethan-1-one | 1-acetyl-3,4-(methylenedioxy)benzene | Acetopiperone | 1-(1,3-Benzodioxol-5-yl)-1-ethanone | AI3-30572 | 1-

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

• Pubchem Sid: 488185305
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185305
• Sorrisi canonici: CC(=O)C1=CC2=C(C=C1)OCO2
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)ethanone
• InChIKey: BMHMKWXYXFBWMI-UHFFFAOYSA-N
• INCHI: 1S/C9H8O3/c1-6(10)7-2-3-8-9(4-7)12-5-11-8/h2-4H,5H2,1H3
• Isomeri SMILES: CC(=O)C1=CC2=C(C=C1)OCO2
• WGK Germania: 3
• Peso molecolare: 164.16
• Reaxy-Rn: 139669
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=139669&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: Acetophenones Aryl alkyl ketones Oxacyclic compounds Acetals Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Acetophenone - Aryl alkyl ketone - Aryl ketone - Benzenoid - Ketone - Oxacycle - Acetal - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three 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

Obiettivi associati (umani)

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Obiettivi associati (non umani)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Meloidogyne incognita (862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Slightly soluble in water.
• Sensibilità: light sensitive
• Punto di ebollizione (°C): 159°C
• Punto di fusione (°C): 87-89°C
• Peso molecolare: 164.160 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 164.047 Da
• Monoisotopic Mass: 164.047 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 190.000
• 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

Riferimenti

1. Xie Chao, Lin Longfei, Huang Liang, Wang Zixin, Jiang Zhiwei, Zhang Zehui, Han Buxing.  (2021)  Zn-Nx sites on N-doped carbon for aerobic oxidative cleavage and esterification of C(CO)-C bonds.  Nature Communications,  12  (1): (1-12).  [PMID:34376654] [10.1038/s41467-021-25118-0]

Domande frequenti

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 3162-29-6, the molecular formula is C9H8O3, and the molecular weight is 164.16 g/mol. InChIKey BMHMKWXYXFBWMI-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.