4′-Hydroxy-3′-nitroacetophenone - ≥98%(GC) , CAS No.6322-56-1

CAS: 6322-56-1 Cat. No.: H133961 Molecular Weight: 181.15 Beilstein Registry Number: 8,89 EC Number: 613-183-2

GRADE & PURITY ≥98%(GC)

Synonyms

FT-0618643 | AC-4826 | 1-(4-hydroxy-3-nitrophenyl)ethanone;4-Acetyl-2-nitro-phenol | MFCD00017002 | 4'-Hydroxy-3'-nitroacetophenone, 98% | SY018588 | 3-nitro-4-hydroxyacetophenone | 2-nitro-4-acetylphenol | 4-Acetyl-2-nitrophenol | 4-acetyl-2-nitro-phenol

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

FT-0618643 | AC-4826 | 1-(4-hydroxy-3-nitrophenyl)ethanone;4-Acetyl-2-nitro-phenol | MFCD00017002 | 4'-Hydroxy-3'-nitroacetophenone, 98% | SY018588 | 3-nitro-4-hydroxyacetophenone | 2-nitro-4-acetylphenol | 4-Acetyl-2-nitrophenol | 4-acetyl-2-nitro-phenol

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488188012
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188012
• Canonical Smiles: CC(=O)C1=CC(=C(C=C1)O)[N+](=O)[O-]
• IUPAC Name: 1-(4-hydroxy-3-nitrophenyl)ethanone
• InChIKey: MMNKVWGVSHRIJL-UHFFFAOYSA-N
• INCHI: 1S/C8H7NO4/c1-5(10)6-2-3-8(11)7(4-6)9(12)13/h2-4,11H,1H3
• Isomeric SMILES: CC(=O)C1=CC(=C(C=C1)O)[N+](=O)[O-]
• WGK Germany: 3
• Molecular Weight: 181.15
• Beilstein: 8,89
• Reaxy-Rn: 1959078
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1959078&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: 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 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 - Nitroaromatic compound - Benzoyl - Aryl alkyl ketone - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Organic oxide - 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

Chemical and Physical Properties

• Melt Point(°C): 131.0 ~134.0 °C
• Molecular Weight: 181.150 g/mol
• XLogP3: 1.500
• 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