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

CAS: 84942-40-5 Cat. No.: C153949 Molecular Weight: 215.59 EC Number: 617-643-3

GRADE & PURITY ≥98%

Synonyms

AC-11998 | AMY27972 | MFCD00191921 | A51114 | C2973 | 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 | SY112081 |

Storage

Room temperature

Shipped In

Normal

Overview

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.

Specifications

Synonyms

AC-11998 | AMY27972 | MFCD00191921 | A51114 | C2973 | 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 | SY112081 |

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504759870
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759870
• Canonical Smiles: 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
• Isomeric SMILES: CC(=O)C1=C(C(=CC(=C1)Cl)[N+](=O)[O-])O
• WGK Germany: 3
• Molecular Weight: 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
    • 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 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
• 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): 132-135 °C
• Molecular Weight: 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