4'-Chloro-2',5'-dimethoxyacetoacetanilide - ≥98% , CAS No.4433-79-8

CAS: 4433-79-8 Cat. No.: C153777 Fórmula: C₁₂H₁₄ClNO₄ Peso molecular: 271.70 Número CE: 224-638-6

GRADE & PURITY ≥98%

Synonyms

Azoic Coupling Component 44 | NSC50638 | NSC-50638 | SCHEMBL1118436 | Acetoacetanilide, 4'-chloro-2',5'-dimethoxy- | N-(2,5-DIMETHOXY-4-CHLOROPHENYL)ACETOACETAMIDE | N-ACETOACETYL-5-CHLORO-2-AMINO-1,4-DIMETHOXYBENZENE | DTXSID5029265 | 1-ACETOACETYLAMINO-

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Azoic Coupling Component 44 | NSC50638 | NSC-50638 | SCHEMBL1118436 | Acetoacetanilide, 4'-chloro-2',5'-dimethoxy- | N-(2,5-DIMETHOXY-4-CHLOROPHENYL)ACETOACETAMIDE | N-ACETOACETYL-5-CHLORO-2-AMINO-1,4-DIMETHOXYBENZENE | DTXSID5029265 | 1-ACETOACETYLAMINO-

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

• Pubchem Sid: 504755259
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755259
• Sorrisos canónicos: CC(=O)CC(=O)NC1=CC(=C(C=C1OC)Cl)OC
• IUPAC Name: N-(4-chloro-2,5-dimethoxyphenyl)-3-oxobutanamide
• InChIKey: MOUVJGIRLPZEES-UHFFFAOYSA-N
• INCHI: 1S/C12H14ClNO4/c1-7(15)4-12(16)14-9-6-10(17-2)8(13)5-11(9)18-3/h5-6H,4H2,1-3H3,(H,14,16)
• SMILES isoméricas: CC(=O)CC(=O)NC1=CC(=C(C=C1OC)Cl)OC
• Peso molecular: 271.70
• Reaxy-Rn: 2746768
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2746768&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Anilides Methoxyanilines Phenoxy compounds Anisoles N-arylamides Alkyl aryl ethers Chlorobenzenes 1,3-dicarbonyl compounds Aryl chlorides Fatty amides Secondary carboxylic acid amides Ketones Organic oxides Organochlorides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-dimethoxybenzene - Dimethoxybenzene - Anilide - Methoxyaniline - Anisole - Phenoxy compound - Phenol ether - N-arylamide - Alkyl aryl ether - Chlorobenzene - Halobenzene - 1,3-dicarbonyl compound - Fatty acyl - Aryl chloride - Aryl halide - Fatty amide - Secondary carboxylic acid amide - Carboxamide group - Ketone - Carboxylic acid derivative - Ether - Hydrocarbon derivative - Organohalogen compound - Organic nitrogen compound - Organochloride - Organonitrogen compound - Carbonyl group - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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): 108 °C
• Peso molecular: 271.690 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 271.061 Da
• Monoisotopic Mass: 271.061 Da
• Topological Polar Surface Area: 64.599 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 310.000
• 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

Perguntas frequentes

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 4433-79-8, the molecular formula is C12H14ClNO4, and the molecular weight is 271.70 g/mol. InChIKey MOUVJGIRLPZEES-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.