5'-Chloro-2'-hydroxy-3'-nitroacetophenone - ≥98% , CAS No.84942-40-5

CAS: 84942-40-5 Cat. No.: C153949 분자식: C₈H₆ClNO₄ 분자량: 215.59 EC 번호: 617-643-3

등급 & 순도 ≥98%

Synonyms

2-acetyl-4-chloro-6-nitrophenol|2-Acetyl-6-nitro-4-chloro phenol|5 inverted exclamation mark -Chloro-2 inverted exclamation mark -hydroxy-3 inverted exclamation mark -nitroacetophenone|2-ACETYL-6-NITRO-4-CHLOROPHENOL|5-chloro-3-nitro-2-hydroxyacetophenone|1-(5-chloro-2-hydroxy-3-nitrophenyl)ethan-1-one|1-(5-chloro-2-hydroxy-3-nitrophenyl)ethanone|5'-chloro-2'-hydroxy-3'-nitro acetophenone|Benzoic acid,5-chloro-2-hydroxy-3-nitro-|Ethanone, 1-(5-chloro-2-hydroxy-3-nitrophenyl)-|5'-Chloro-2'-hydroxy-3'-nitroacetophenone

Storage

Room temperature

Shipped In

Normal

개요

5′-Chloro-2′-hydroxy-3′-nitroacetophenone (5-chloro-3-nitro-2-hydroxyacetophenone) is a nitro derivative of ortho-hydroxy aryl ketone. Its crystal structure has been studied by X-ray diffraction. It forms complex with 2-aminobenzoic acid (anthranilic acid), in which the nitro group is turned by approximately 40°C.

사양

동의어

2-acetyl-4-chloro-6-nitrophenol | 2-Acetyl-6-nitro-4-chloro phenol | 5 inverted exclamation mark -Chloro-2 inverted exclamation mark -hydroxy-3 inverted exclamation mark -nitroacetophenone | 2-ACETYL-6-NITRO-4-CHLOROPHENOL | 5-chloro-3-nitro-2-hydroxyacetophenone | 1-(5-chloro-2-hydroxy-3-nitrophenyl)ethan-1-one | 1-(5-chloro-2-hydroxy-3- Show more

사양 및 순도

≥98%

보관 조건

Room temperature

배송

Normal

순수함

≥98%

이름과 식별자

Pubchem Sid

504759870

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504759870

정식 스마일

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

IUPAC Name

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

InChIKey

IUNBIQBAYUBIFD-UHFFFAOYSA-N

INCHI

1S/C8H6ClNO4/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)Cl)[N+](=O)[O-])O

WGK 독일

3

분자량

215.59

Reaxy-Rn

2561189

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2561189&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-chlorophenols Benzoyl derivatives Nitroaromatic compounds Chlorobenzenes Aryl chlorides Vinylogous acids Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Organochlorides 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-chlorophenol - Aryl alkyl ketone - Chlorobenzene - Halobenzene - Phenol - Benzenoid - Aryl chloride - 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 - Organochloride - 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

• 녹는점(°C): 132-135 °C
• 분자량: 215.590 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 214.999 Da
• Monoisotopic Mass: 214.999 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