2'-Hydroxy-5'-methyl-3'-nitroacetophenone - ≥98% , CAS No.66108-30-3

CAS: 66108-30-3 Cat. No.: H156901 Formule: C₉H₉NO₄ Poids moléculaire: 195.17 Numéro CE: 625-607-3

QUALITÉ & PURETÉ ≥98%

Synonyms

Ethanone,1-(2-hydroxy-5-methyl-3-nitrophenyl)-|2-ACETYL-4-METHYL-6-NITROPHENOL|1-(5-methyl-3-nitro-2-oxidanyl-phenyl)ethanone|1-(2-hydroxy-5-methyl-3-nitrophenyl)ethan-1-one|2'-Hydroxy-5'-methyl-3'-nitroacetophenone|2-hydroxy-5-methyl-3-nitroacetophenone|1-(2-hydroxy-5-methyl-3-nitrophenyl)ethanone|1-(2-hydroxy-5-methyl-3-nitro-phenyl)-ethanone

Storage

Room temperature

Shipped In

Normal

Spécifications

Synonymes

Ethanone,1-(2-hydroxy-5-methyl-3-nitrophenyl)- | 2-ACETYL-4-METHYL-6-NITROPHENOL | 1-(5-methyl-3-nitro-2-oxidanyl-phenyl)ethanone | 1-(2-hydroxy-5-methyl-3-nitrophenyl)ethan-1-one | 2'-Hydroxy-5'-methyl-3'-nitroacetophenone | 2-hydroxy-5-methyl-3-nitroacetophenone | 1-(2-hydroxy-5-methyl-3-nitrophenyl)ethanone | 1-(2-hydroxy-5-methyl-3-ni Afficher plus

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

Pubchem Sid

488191331

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488191331

Sourires canoniques

CC1=CC(=C(C(=C1)[N+](=O)[O-])O)C(=O)C

IUPAC Name

1-(2-hydroxy-5-methyl-3-nitrophenyl)ethanone

InChIKey

XSHQMMIEZHWNAK-UHFFFAOYSA-N

INCHI

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

Isomères SMILES

CC1=CC(=C(C(=C1)[N+](=O)[O-])O)C(=O)C

WGK Allemagne

3

Poids moléculaire

195.17

Reaxy-Rn

2527302

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2527302&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Nitrophenols Nitrotoluenes Nitrobenzenes Acetophenones Para cresols Nitroaromatic compounds Benzoyl derivatives Aryl alkyl ketones 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 - Acetophenone - Nitrobenzene - Nitrotoluene - Nitroaromatic compound - Benzoyl - Aryl alkyl ketone - P-cresol - Phenol - Toluene - 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 - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: 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

Propriétés chimiques et physiques

• Point de fusion (°C): 133-136 °C
• Poids moléculaire: 195.170 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 195.053 Da
• Monoisotopic Mass: 195.053 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 248.000
• 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

Foire aux questions

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 66108-30-3, the molecular formula is C9H9NO4, and the molecular weight is 195.17 g/mol. InChIKey XSHQMMIEZHWNAK-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.