p-Acetoacetophenetidide - ≥98% , CAS No.122-82-7

CAS: 122-82-7 Cat. No.: P160271 分子式: C₁₂H₁₅NO₃ 分子量: 221.26 Beilstein Registry Number: 13(4)1229 EC番号: 204-577-1 PubChem CID: 61053

グレード＆純度 ≥98%

Synonyms

SR-01000227037 | CAS-122-82-7 | p-Acetoacetophenetidide | SCHEMBL2853774 | Acetoacet-p-phenitidide | J-004864 | N-(4-Ethoxyphenyl)-3-oxobutanamide | N-(4-ethoxyphenyl)-3-oxo-butanamide | SR-01000227037-1 | 4-Ethoxyacetoacetanilide | FT-0621791 | NSC 50630

Storage

Room temperature

Shipped In

Normal

仕様

同義語

SR-01000227037 | CAS-122-82-7 | p-Acetoacetophenetidide | SCHEMBL2853774 | Acetoacet-p-phenitidide | J-004864 | N-(4-Ethoxyphenyl)-3-oxobutanamide | N-(4-ethoxyphenyl)-3-oxo-butanamide | SR-01000227037-1 | 4-Ethoxyacetoacetanilide | FT-0621791 | NSC 50630

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

純度

≥98%

名前と識別子

パブケム・シド

488183436

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488183436

カノニカル・スマイル

CCOC1=CC=C(C=C1)NC(=O)CC(=O)C

IUPAC Name

N-(4-ethoxyphenyl)-3-oxobutanamide

InChIKey

WWROGCAUSKGAMX-UHFFFAOYSA-N

INCHI

1S/C12H15NO3/c1-3-16-11-6-4-10(5-7-11)13-12(15)8-9(2)14/h4-7H,3,8H2,1-2H3,(H,13,15)

異性体SMILES

CCOC1=CC=C(C=C1)NC(=O)CC(=O)C

RTECS

AK5800000

PubChem CID

61053

分子量

221.26

Beilstein

13(4)1229

Reaxy-Rn

1460198

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Anilides
• Alternative Parents: Phenoxy compounds Phenol ethers N-arylamides Alkyl aryl ethers Fatty amides 1,3-dicarbonyl compounds Secondary carboxylic acid amides Ketones Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anilide - Phenoxy compound - Phenol ether - N-arylamide - Alkyl aryl ether - Fatty amide - Fatty acyl - 1,3-dicarbonyl compound - Carboxamide group - Ketone - Secondary carboxylic acid amide - Carboxylic acid derivative - Ether - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
• 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

• 溶解度: Soluble in Methanol
• 融点（°C）: 104 °C
• 分子量: 221.250 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 221.105 Da
• Monoisotopic Mass: 221.105 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 245.000
• 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