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

CAS: 70978-39-1 Cat. No.: F472597 분자식: FC₆H₂(OH)(NO₂)COCH₃ 분자량: 199.14 EC 번호: 622-131-8

등급 & 순도 ≥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

개요

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.

사양

동의어

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

사양 및 순도

≥98%

보관 조건

Room temperature

순수함

≥98%

이름과 식별자

Pubchem Sid

488193116

정식 스마일

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

이성체 SMILES

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

WGK 독일

3

분자량

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
    • 분류 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 분자량: 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