4-Chloro-4′-hydroxybutyrophenone - ≥96% , CAS No.7150-55-2

CAS: 7150-55-2 Cat. No.: C194731 Summenformel: C₁₀H₁₁ClO₂ Molekulargewicht: 198.65 EG-Nummer: 230-485-6

GRADE & PURITY ≥96%

Synonyms

DS-3809 | EINECS 230-485-6 | A837216 | DTXSID70221725 | NSC 71882 | 4-Chloro-1-(4-hydroxyphenyl)-1-butanone # | 4-Chloro-1-(4-hydroxyphenyl)-1-butanone | Butyrophenone, 4-chloro-4'-hydroxy- | 4-chloro-1-(4-hydroxyphenyl)-butan-1-one | 4-chloro-1-(4-hydrox

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyme

DS-3809 | EINECS 230-485-6 | A837216 | DTXSID70221725 | NSC 71882 | 4-Chloro-1-(4-hydroxyphenyl)-1-butanone # | 4-Chloro-1-(4-hydroxyphenyl)-1-butanone | Butyrophenone, 4-chloro-4'-hydroxy- | 4-chloro-1-(4-hydroxyphenyl)-butan-1-one | 4-chloro-1-(4-hydrox

Spezifikationen & Reinheit

≥96%

Storage

Room temperature,Argon charged

Verschickt in

Normal

Reinheit

≥96%

Namen und Kennungen

• Kanonisches Lächeln: C1=CC(=CC=C1C(=O)CCCCl)O
• IUPAC Name: 4-chloro-1-(4-hydroxyphenyl)butan-1-one
• InChIKey: HZCPODPQEZHXHM-UHFFFAOYSA-N
• INCHI: 1S/C10H11ClO2/c11-7-1-2-10(13)8-3-5-9(12)6-4-8/h3-6,12H,1-2,7H2
• Isomere SMILES: C1=CC(=CC=C1C(=O)CCCCl)O
• Molekulargewicht: 198.65
• Reaxy-Rn: 1638217
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1638217&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: Butyrophenones Benzoyl derivatives Aryl alkyl ketones 1-hydroxy-2-unsubstituted benzenoids Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Aryl alkyl ketone - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Organic oxide - Hydrocarbon derivative - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - 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

• Empfindlichkeit: Moisture sensitive
• Schmelzpunkt (°C): 109-116℃
• Molekulargewicht: 198.640 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 198.045 Da
• Monoisotopic Mass: 198.045 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 162.000
• 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