4-cloro-4′-hidroxibutirofenona - ≥96% , CAS No.7150-55-2

CAS: 7150-55-2 Cat. No.: C194731 Fórmula: C₁₀H₁₁ClO₂ Peso molecular: 198.65 Número EC: 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

Temperatura ambiente

Shipped In

Normal

Specifications

Sinónimos

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

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Temperatura ambiente

Enviado en

Normal

Pureza

≥96%

Nombres e identificadores

Sonrisas canónicas

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

Isómeros SMILES

C1=CC(=CC=C1C(=O)CCCCl)O

Peso molecular

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Sensibilidad: Moisture sensitive
• Punto de fusión (°C): 109-116℃
• Peso molecular: 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