2'-Hydroxy-5'-nitroacetophenone - ≥97%(HPLC) , CAS No.1450-76-6

CAS: 1450-76-6 Cat. No.: H156929 分子式: C₈H₇NO₄ 分子量: 181.15 EC番号: 805-839-3

GRADE & PURITY ≥97%(HPLC)

Synonyms

3,9-di(3-cyclohexen-1-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane | NSC 64461 | STK365774 | 1-(2-Hydroxy-5-nitrophenyl)ethanone # | 1-(2-Hydroxy-5-nitrophenyl)ethanone | 1-(2-hydroxy-5-nitro-phenyl)ethanone | 1-(2-Hydroxy-5-nitro-phenyl)-ethanone | AC-511 | 2

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

同義語

3,9-di(3-cyclohexen-1-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane | NSC 64461 | STK365774 | 1-(2-Hydroxy-5-nitrophenyl)ethanone # | 1-(2-Hydroxy-5-nitrophenyl)ethanone | 1-(2-hydroxy-5-nitro-phenyl)ethanone | 1-(2-Hydroxy-5-nitro-phenyl)-ethanone | AC-511 | 2

仕様と純度

≥97%(HPLC)

保管条件

Argon charged,Room temperature

入荷

Normal

純度

≥97%(HPLC)

名前と識別子

• パブケム・シド: 504758094
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504758094
• カノニカル・スマイル: CC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])O
• IUPAC Name: 1-(2-hydroxy-5-nitrophenyl)ethanone
• InChIKey: LNCBPUWMGYOISS-UHFFFAOYSA-N
• INCHI: 1S/C8H7NO4/c1-5(10)7-4-6(9(12)13)2-3-8(7)11/h2-4,11H,1H3
• 異性体SMILES: CC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])O
• WGKドイツ: 3
• 分子量: 181.15
• Reaxy-Rn: 1570456
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1570456&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: Nitrophenols Nitrobenzenes Acetophenones Nitroaromatic compounds Benzoyl derivatives Aryl alkyl ketones 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Nitrophenol - Nitrobenzene - Acetophenone - Nitroaromatic compound - Benzoyl - Aryl alkyl ketone - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Vinylogous acid - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Organic oxide - 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

• 感度: air sensitive
• 融点（°C）: 100-104°C
• 分子量: 181.150 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 181.038 Da
• Monoisotopic Mass: 181.038 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 223.000
• 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, and how is it determined?

This product is supplied at ≥97% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

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

The CAS Number is 1450-76-6, the molecular formula is C8H7NO4, and the molecular weight is 181.15 g/mol. InChIKey LNCBPUWMGYOISS-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.