3'-Amino-4'-hydroxyacetophenone - ≥97% , CAS No.54255-50-4

CAS: 54255-50-4 Cat. No.: A405624 Fórmula: C₈H₉NO₂ Peso molecular: 151.17 Número CE: 835-026-9

GRAU & PUREZA ≥97%

Synonyms

CCG-302579 | 1-(3-amino-4-hydroxyphenyl)ethan-1-one | 2-amino-4-methylcarbonylphenol | DTXSID40547686 | OMLRRXLWJXURTK-UHFFFAOYSA-N | Ethanone, 1-(3-amino-4-hydroxyphenyl)- (9CI) | 3'-Amino-4'-hydroxyacetophenone | SB76558 | SCHEMBL3287715 | T71038 | MFCD

Storage

Room temperature

Especificações

Sinónimos

CCG-302579 | 1-(3-amino-4-hydroxyphenyl)ethan-1-one | 2-amino-4-methylcarbonylphenol | DTXSID40547686 | OMLRRXLWJXURTK-UHFFFAOYSA-N | Ethanone, 1-(3-amino-4-hydroxyphenyl)- (9CI) | 3'-Amino-4'-hydroxyacetophenone | SB76558 | SCHEMBL3287715 | T71038 | MFCD

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥97%

Nomes e identificadores

Pubchem Sid

488198515

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488198515

Sorrisos canónicos

CC(=O)C1=CC(=C(C=C1)O)N

IUPAC Name

1-(3-amino-4-hydroxyphenyl)ethanone

InChIKey

OMLRRXLWJXURTK-UHFFFAOYSA-N

INCHI

1S/C8H9NO2/c1-5(10)6-2-3-8(11)7(9)4-6/h2-4,11H,9H2,1H3

SMILES isoméricas

CC(=O)C1=CC(=C(C=C1)O)N

Peso molecular

151.17

Reaxy-Rn

2802616

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2802616&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: Acetophenones o-Aminophenols Benzoyl derivatives Aryl alkyl ketones Aniline and substituted anilines 1-hydroxy-2-unsubstituted benzenoids Primary amines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - O-aminophenol - Aminophenol - Benzoyl - Aniline or substituted anilines - Aryl alkyl ketone - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Amine - Primary amine - Aromatic homomonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Ponto de fusão (°C): 98 °C
• Peso molecular: 151.160 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 151.063 Da
• Monoisotopic Mass: 151.063 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 158.000
• 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