4'-Chloro-2'-hydroxyacetophenone - ≥96%(GC) , CAS No.6921-66-0

CAS: 6921-66-0 Cat. No.: C153948 Summenformel: C₈H₇ClO₂ Molekulargewicht: 170.59 EG-Nummer: 614-935-2

QUALITÄT & REINHEIT ≥96%(GC)

Synonyms

2'-hydroxy-4'-chloroacetophenone | 4 inverted exclamation mark -Chloro-2 inverted exclamation mark -hydroxyacetophenone | 4'-Chloro-2'-Hydroxyacetophenone, AldrichCPR | EN300-135401 | A836399 | MFCD00238557 | 2,4-DIOXO-4-(4-PIPERIDIN-1-YLPHENYL)BUTANOICAC

Storage

Room temperature

Shipped In

Normal

Spezifikationen

Synonyme

2'-hydroxy-4'-chloroacetophenone | 4 inverted exclamation mark -Chloro-2 inverted exclamation mark -hydroxyacetophenone | 4'-Chloro-2'-Hydroxyacetophenone, AldrichCPR | EN300-135401 | A836399 | MFCD00238557 | 2,4-DIOXO-4-(4-PIPERIDIN-1-YLPHENYL)BUTANOICAC

Spezifikationen & Reinheit

≥96%(GC)

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥96%(GC)

Namen und Kennungen

Pubchem Sid

488191705

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488191705

Kanonisches Lächeln

CC(=O)C1=C(C=C(C=C1)Cl)O

IUPAC Name

1-(4-chloro-2-hydroxyphenyl)ethanone

InChIKey

QCVSDCHNBNFJDQ-UHFFFAOYSA-N

INCHI

1S/C8H7ClO2/c1-5(10)7-3-2-6(9)4-8(7)11/h2-4,11H,1H3

Isomere SMILES

CC(=O)C1=C(C=C(C=C1)Cl)O

Molekulargewicht

170.59

Reaxy-Rn

2327312

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2327312&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Ketones
          • Ebene6 Aryl ketones
            • Ebene7 Phenylketones
              • Ebene8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Acetophenones M-chlorophenols Benzoyl derivatives Aryl alkyl ketones Chlorobenzenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Vinylogous acids Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Aryl alkyl ketone - Benzoyl - 3-chlorophenol - 3-halophenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - Organochloride - Organic oxide - Hydrocarbon derivative - Organohalogen compound - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Brechungsindex: 1.58
• Flammpunkt (°C): 116 °C
• Siedepunkt (°C): 122°C/10mmHg
• Schmelzpunkt (°C): 27-30°C
• Molekulargewicht: 170.590 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 170.013 Da
• Monoisotopic Mass: 170.013 Da
• Topological Polar Surface Area: 37.300 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