p-Acetoacetanisidide - ≥98% , CAS No.5437-98-9

CAS: 5437-98-9 Cat. No.: P160270 Formula: C₁₁H₁₃NO₃ Molecular Weight: 207.23 Beilstein Registry Number: 13(1)177 EC Number: 226-615-6 PubChem CID: 21576

GRADE & PURITY ≥98%

Synonyms

HMS544N17 | N-(4-Methoxyphenyl)acetylacetamide | EINECS 226-615-6 | N-(4-Methoxyphenyl)acetoacetamide | N-(4-Methoxy-phenyl)-3-oxo-butyramide | N-(4-methoxyphenyl)-3-oxo-butyramide | p-Methoxyacetoacetanilide | SCHEMBL1117828 | DS-1122 | ACETOACETIC ACID

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

HMS544N17 | N-(4-Methoxyphenyl)acetylacetamide | EINECS 226-615-6 | N-(4-Methoxyphenyl)acetoacetamide | N-(4-Methoxy-phenyl)-3-oxo-butyramide | N-(4-methoxyphenyl)-3-oxo-butyramide | p-Methoxyacetoacetanilide | SCHEMBL1117828 | DS-1122 | ACETOACETIC ACID

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488182706
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182706
• Canonical Smiles: CC(=O)CC(=O)NC1=CC=C(C=C1)OC
• IUPAC Name: N-(4-methoxyphenyl)-3-oxobutanamide
• InChIKey: SWAJJKROCOJICG-UHFFFAOYSA-N
• INCHI: 1S/C11H13NO3/c1-8(13)7-11(14)12-9-3-5-10(15-2)6-4-9/h3-6H,7H2,1-2H3,(H,12,14)
• Isomeric SMILES: CC(=O)CC(=O)NC1=CC=C(C=C1)OC
• RTECS: AK4598010
• PubChem CID: 21576
• Molecular Weight: 207.23
• Beilstein: 13(1)177
• Reaxy-Rn: 2213866

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Anilides
• Alternative Parents: Methoxyanilines Phenoxy compounds N-arylamides Methoxybenzenes Anisoles 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: Methoxyaniline - Anilide - Phenoxy compound - Anisole - Phenol ether - N-arylamide - Methoxybenzene - Alkyl aryl ether - Fatty amide - Fatty acyl - 1,3-dicarbonyl compound - Carboxamide group - Ketone - Secondary carboxylic acid amide - Ether - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Melt Point(°C): 117 °C
• Molecular Weight: 207.230 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 207.09 Da
• Monoisotopic Mass: 207.09 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 232.000
• 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