2',5'-Dichloroacetoacetanilide - ≥98% , CAS No.2044-72-6

CAS: 2044-72-6 Cat. No.: D154227 Fórmula: C₁₀H₉Cl₂NO₂ Peso molecular: 246.09 Número EC: 218-060-3

GRADE & PURITY ≥98%

Synonyms

NSC3911 | Oxanal Scarlet A | Acetoacetanilide, 2',5'-dichloro- | R3SX6MV9T8 | STL090842 | EINECS 218-060-3 | BENZOTHIAZOLE, 2,6-DIAMINO- | Butanamide,5-dichlorophenyl)-3-oxo- | Pyridine, 2-amino-4,6-dimethyl- | SCHEMBL54924 | NSC 3911 | 2',5'-Dichloroacet

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

NSC3911 | Oxanal Scarlet A | Acetoacetanilide, 2',5'-dichloro- | R3SX6MV9T8 | STL090842 | EINECS 218-060-3 | BENZOTHIAZOLE, 2,6-DIAMINO- | Butanamide,5-dichlorophenyl)-3-oxo- | Pyridine, 2-amino-4,6-dimethyl- | SCHEMBL54924 | NSC 3911 | 2',5'-Dichloroacet

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

Sonrisas canónicas

CC(=O)CC(=O)NC1=C(C=CC(=C1)Cl)Cl

IUPAC Name

N-(2,5-dichlorophenyl)-3-oxobutanamide

InChIKey

HLMZZYYGOKOOTA-UHFFFAOYSA-N

INCHI

1S/C10H9Cl2NO2/c1-6(14)4-10(15)13-9-5-7(11)2-3-8(9)12/h2-3,5H,4H2,1H3,(H,13,15)

Isómeros SMILES

CC(=O)CC(=O)NC1=C(C=CC(=C1)Cl)Cl

Peso molecular

246.09

Reaxy-Rn

2734739

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2734739&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Anilides
• Alternative Parents: N-arylamides Dichlorobenzenes Fatty amides Aryl chlorides 1,3-dicarbonyl compounds Secondary carboxylic acid amides Ketones Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anilide - 1,4-dichlorobenzene - N-arylamide - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Fatty amide - 1,3-dicarbonyl compound - Fatty acyl - Ketone - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Carbonyl group - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Punto de fusión (°C): 95 °C
• Peso molecular: 246.090 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 245.001 Da
• Monoisotopic Mass: 245.001 Da
• Topological Polar Surface Area: 46.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 258.000
• 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

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 2044-72-6, the molecular formula is C10H9Cl2NO2, and the molecular weight is 246.09 g/mol. InChIKey HLMZZYYGOKOOTA-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.