4'-Metilacetoacetanilida - ≥98% , CAS No.2415-85-2

CAS: 2415-85-2 Cat. No.: M158543 Fórmula: C₁₁H₁₃NO₂ Peso molecular: 191.23 Número CE: 219-327-7

GRADE & PURITY ≥98%

Synonyms

AKOS000313212 | 3-Oxo-N-(p-tolyl)butanamide | SR-01000389576 | p-Methylacetoacetanilide | Q27278516 | EN300-01460 | NSC50631 | NSC-50631 | N-(P-METHYLPHENYL)-2-ACETYLACETAMIDE | N-(4-METHYLPHENYL)ACETYLACETAMIDE | STK400316 | G147166Y69 | EINECS 219-327-7

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

AKOS000313212 | 3-Oxo-N-(p-tolyl)butanamide | SR-01000389576 | p-Methylacetoacetanilide | Q27278516 | EN300-01460 | NSC50631 | NSC-50631 | N-(P-METHYLPHENYL)-2-ACETYLACETAMIDE | N-(4-METHYLPHENYL)ACETYLACETAMIDE | STK400316 | G147166Y69 | EINECS 219-327-7

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

488182326

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488182326

Sorrisos canónicos

CC1=CC=C(C=C1)NC(=O)CC(=O)C

IUPAC Name

N-(4-methylphenyl)-3-oxobutanamide

InChIKey

MJGLMEMIYDUEHA-UHFFFAOYSA-N

INCHI

1S/C11H13NO2/c1-8-3-5-10(6-4-8)12-11(14)7-9(2)13/h3-6H,7H2,1-2H3,(H,12,14)

SMILES isoméricas

CC1=CC=C(C=C1)NC(=O)CC(=O)C

Peso molecular

191.23

Reaxy-Rn

1818832

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1818832&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Anilides
• Alternative Parents: N-arylamides Toluenes Fatty amides 1,3-dicarbonyl compounds Secondary carboxylic acid amides Ketones Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anilide - N-arylamide - Toluene - Fatty acyl - 1,3-dicarbonyl compound - Fatty amide - Secondary carboxylic acid amide - Ketone - Carboxamide group - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organopnictogen compound - Aromatic homomonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Ponto de fusão (°C): 95 °C
• Peso molecular: 191.230 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 191.095 Da
• Monoisotopic Mass: 191.095 Da
• Topological Polar Surface Area: 46.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 217.000
• 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