2-(acetoacetyl)phenol - ≥97% , CAS No.16636-62-7

CAS: 16636-62-7 Cat. No.: A478735 分子式: C₁₀H₁₀O₃ 分子量: 178.18 EC番号: 109-051-4

GRADE & PURITY ≥97%

Synonyms

2-(acetoacetyl)phenol, AldrichCPR | SCHEMBL2240149 | BP-11298 | 1,3-Butanedione,1-(2-hydroxyphenyl)- | 1-(2-Hydroxyphenyl)-1,3-butanedione # | DTXSID00168093 | o-Acetoacetylphenol | AKOS006229152 | MFCD00013967 | 2-(Acetoacetyl)phenol | FT-0608712 | 1-(2-

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

同義語

2-(acetoacetyl)phenol, AldrichCPR | SCHEMBL2240149 | BP-11298 | 1,3-Butanedione,1-(2-hydroxyphenyl)- | 1-(2-Hydroxyphenyl)-1,3-butanedione # | DTXSID00168093 | o-Acetoacetylphenol | AKOS006229152 | MFCD00013967 | 2-(Acetoacetyl)phenol | FT-0608712 | 1-(2-

仕様と純度

≥97%

保管条件

Store at 2-8°C,Argon charged

入荷

Wet ice

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥97%

名前と識別子

カノニカル・スマイル

CC(=O)CC(=O)C1=CC=CC=C1O

IUPAC Name

1-(2-hydroxyphenyl)butane-1,3-dione

InChIKey

FAIACLOKYTYHSR-UHFFFAOYSA-N

INCHI

1S/C10H10O3/c1-7(11)6-10(13)8-4-2-3-5-9(8)12/h2-5,12H,6H2,1H3

異性体SMILES

CC(=O)CC(=O)C1=CC=CC=C1O

分子量

178.18

Reaxy-Rn

1425073

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1425073&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 分類 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Butyrophenones Benzoyl derivatives Aryl alkyl ketones Beta-diketones 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Aryl alkyl ketone - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - 1,3-diketone - Phenol - Benzenoid - 1,3-dicarbonyl compound - Monocyclic benzene moiety - Vinylogous acid - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• 説明: 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

化学的性質と物理的性質

• 分子量: 178.180 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 178.063 Da
• Monoisotopic Mass: 178.063 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 210.000
• 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