2'-Chloroacetoacetanilide - ≥98%(HPLC)(N) , CAS No.93-70-9

CAS: 93-70-9 Cat. No.: C154062 Peso molecular: 211.65 Número EC: 202-269-1

GRADE & PURITY ≥98%(HPLC)(N)

Synonyms

12G-917 | DivK1c_001225 | N-(2-Chlorophenyl)-3-oxobutyramide | N-(2-Chlorophenyl)-3-oxo-butyramide | Q27895410 | Acetoacet-o-chloroanilide | AI3-01927 | HMS548I09 | BFVHBHKMLIBQNN-UHFFFAOYSA- | BRN 2212748 | W-100230 | Maybridge1_002473 | N~1~-(2-CHLOROPH

Storage

Room temperature

Shipped In

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Specifications

Sinónimos

12G-917 | DivK1c_001225 | N-(2-Chlorophenyl)-3-oxobutyramide | N-(2-Chlorophenyl)-3-oxo-butyramide | Q27895410 | Acetoacet-o-chloroanilide | AI3-01927 | HMS548I09 | BFVHBHKMLIBQNN-UHFFFAOYSA- | BRN 2212748 | W-100230 | Maybridge1_002473 | N~1~-(2-CHLOROPH

Especificaciones y pureza

≥98%(HPLC)(N)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

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Pureza

≥98%(HPLC)(N)

Nombres e identificadores

• Pubchem Sid: 504751261
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751261
• Sonrisas canónicas: CC(=O)CC(=O)NC1=CC=CC=C1Cl
• IUPAC Name: N-(2-chlorophenyl)-3-oxobutanamide
• InChIKey: BFVHBHKMLIBQNN-UHFFFAOYSA-N
• INCHI: 1S/C10H10ClNO2/c1-7(13)6-10(14)12-9-5-3-2-4-8(9)11/h2-5H,6H2,1H3,(H,12,14)
• Isómeros SMILES: CC(=O)CC(=O)NC1=CC=CC=C1Cl
• RTECS: AK4300000
• Peso molecular: 211.65
• Reaxy-Rn: 2212748
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2212748&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 Chlorobenzenes 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 - N-arylamide - Chlorobenzene - Halobenzene - Aryl halide - Fatty acyl - 1,3-dicarbonyl compound - Fatty amide - Aryl chloride - Carboxamide group - Secondary carboxylic acid amide - Ketone - Carboxylic acid derivative - Organopnictogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - 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): 107 °C
• Peso molecular: 211.640 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 211.04 Da
• Monoisotopic Mass: 211.04 Da
• Topological Polar Surface Area: 46.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 230.000
• 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