4'-Methoxy-3'-nitroacetophenone - ≥97% , CAS No.6277-38-9

CAS: 6277-38-9 Cat. No.: M304200 分子式: C₉H₉NO₄ 分子量: 195.17

グレード＆純度 ≥97%

Synonyms

EINECS 228-476-7 | MFCD00017023 | BB 0221147 | EN300-131180 | DTXSID90211840 | Z31131394 | 3-nitro-4-methoxyacetophenone | SCHEMBL4337680 | 2-(Methylsulfonyl)-1H-imidazole | FT-0618891 | M2811 | F0001-1689 | KR6MZG2XUB | 1-(4-Methoxy-3-nitrophenyl)ethan-1

Storage

Room temperature

Shipped In

Normal

概要

4′-Methoxy-3′-nitroacetophenone can be synthesized from p-methoxyacetophenone via nitration.

Application：

4′-Methoxy-3′-nitroacetophenone may be used to synthesize dimethylamino compound, via W2 Raney nickel catalyzed reductive methylation.

仕様

同義語

EINECS 228-476-7 | MFCD00017023 | BB 0221147 | EN300-131180 | DTXSID90211840 | Z31131394 | 3-nitro-4-methoxyacetophenone | SCHEMBL4337680 | 2-(Methylsulfonyl)-1H-imidazole | FT-0618891 | M2811 | F0001-1689 | KR6MZG2XUB | 1-(4-Methoxy-3-nitrophenyl)ethan-1

仕様と純度

≥97%

保管条件

Room temperature

入荷

Normal

純度

≥97%

名前と識別子

パブケム・シド

488185863

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488185863

カノニカル・スマイル

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

IUPAC Name

1-(4-methoxy-3-nitrophenyl)ethanone

InChIKey

VXLKYQQBEPCMJE-UHFFFAOYSA-N

INCHI

1S/C9H9NO4/c1-6(11)7-3-4-9(14-2)8(5-7)10(12)13/h3-5H,1-2H3

異性体SMILES

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

分子量

195.17

Reaxy-Rn

646069

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=646069&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Nitrophenyl ethers Acetophenones Methoxyanilines Anisoles Aryl alkyl ketones Benzoyl derivatives Phenoxy compounds Methoxybenzenes Nitroaromatic compounds Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides Organic zwitterions Organonitrogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Nitrophenyl ether - Acetophenone - Nitrobenzene - Methoxyaniline - Phenoxy compound - Nitroaromatic compound - Phenol ether - Anisole - Benzoyl - Methoxybenzene - Aryl alkyl ketone - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Ether - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organopnictogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organic zwitterion - Aromatic homomonocyclic compound
• 説明: 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

化学的性質と物理的性質

• 融点（°C）: 98 °C
• 分子量: 195.170 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 195.053 Da
• Monoisotopic Mass: 195.053 Da
• Topological Polar Surface Area: 72.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 235.000
• 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

よくある質問

What is the purity of this product?

This product is supplied at ≥97% 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 6277-38-9, the molecular formula is C9H9NO4, and the molecular weight is 195.17 g/mol. InChIKey VXLKYQQBEPCMJE-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.