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

CAS: 4433-79-8 Cat. No.: C153777 Molecular Weight: 271.70 EC Number: 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

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-

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504755259
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755259
• Canonical Smiles: 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)
• Isomeric SMILES: CC(=O)CC(=O)NC1=CC(=C(C=C1OC)Cl)OC
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Methoxybenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Melt Point(°C): 108 °C
• Molecular Weight: 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