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

CAS: 93-70-9 Cat. No.: C154062 Molecular Weight: 211.65 EC Number: 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

FedEx DG Service

Specifications

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

Specifications & Purity

≥98%(HPLC)(N)

Storage

Room temperature

Shipped In

FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(HPLC)(N)

Names and Identifiers

• Pubchem Sid: 504751261
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751261
• Canonical Smiles: 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)
• Isomeric SMILES: CC(=O)CC(=O)NC1=CC=CC=C1Cl
• RTECS: AK4300000
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Anilides

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

Chemical and Physical Properties

• Melt Point(°C): 107 °C
• Molecular Weight: 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