5′-Fluoro-2′-hydroxy-3′-nitroacetophenone - ≥98% , CAS No.70978-39-1

CAS: 70978-39-1 Cat. No.: F472597 Formule: FC₆H₂(OH)(NO₂)COCH₃ Poids moléculaire: 199.14 Numéro CE: 622-131-8

QUALITÉ & PURETÉ ≥98%

Synonyms

1-(5-fluoro-2-hydroxy-3-nitrophenyl)ethan-1-one|1-(5-fluoro-2-hydroxy-3-nitrophenyl)ethanone|1-(5-fluoro-2-hydroxy-3-nitrophenyl) ethanone|5'-Fluoro-2'-hydroxy-3'-nitroacetophenone|5-fluoro-2-hydroxy-3-nitroacetophenone

Storage

Room temperature

Vue d’ensemble

Description

5′-Fluoro-2′-hydroxy-3′-nitroacetophenone, also known as 1-(5-fluoro-2-hydroxy-3-nitrophenyl)ethanone, is an aromatic hydroxy ketone. It can be synthesized from 5-fluoro-2-hydroxy-acetophenone via nitration.5′-Fluoro-2′-hydroxy-3′-nitroacetophenone may be used to prepare 1-(3-amino-5-fluoro-2-hydroxyphenyl)ethanone via catalytic hydrogenation.

Spécifications

Synonymes

1-(5-fluoro-2-hydroxy-3-nitrophenyl)ethan-1-one | 1-(5-fluoro-2-hydroxy-3-nitrophenyl)ethanone | 1-(5-fluoro-2-hydroxy-3-nitrophenyl) ethanone | 5'-Fluoro-2'-hydroxy-3'-nitroacetophenone | 5-fluoro-2-hydroxy-3-nitroacetophenone

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Pureté

≥98%

Noms et identifiants

Pubchem Sid

488193116

Sourires canoniques

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

IUPAC Name

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

InChIKey

YVTPUCHIOSGVSH-UHFFFAOYSA-N

INCHI

1S/C8H6FNO4/c1-4(11)6-2-5(9)3-7(8(6)12)10(13)14/h2-3,12H,1H3

Isomères SMILES

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

WGK Allemagne

3

Poids moléculaire

199.14

Reaxy-Rn

2649462

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2649462&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 Acetophenones Nitrobenzenes Aryl alkyl ketones P-fluorophenols Benzoyl derivatives Nitroaromatic compounds Fluorobenzenes Aryl fluorides Vinylogous acids Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Organofluorides Organonitrogen compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Nitrophenol - Acetophenone - Nitrobenzene - Nitroaromatic compound - Benzoyl - 4-halophenol - 4-fluorophenol - Aryl alkyl ketone - Fluorobenzene - Halobenzene - Phenol - Benzenoid - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Vinylogous acid - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organofluoride - Organonitrogen compound - Organohalogen 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

• Poids moléculaire: 199.140 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 199.028 Da
• Monoisotopic Mass: 199.028 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 252.000
• 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