3′-Amino-4′-chloroacetanilide - ≥98% , CAS No.51867-83-5

CAS: 51867-83-5 Cat. No.: A121776 Molecular Weight: 184.62 EC Number: 257-485-9

GRADE & PURITY ≥98%

Synonyms

3 inverted exclamation mark -Amino-4 inverted exclamation mark -chloroacetanilide | Acetamide, N-(3-amino-4-chlorophenyl)- | D88451 | Q27159252 | SBB003719 | DTXSID90199831 | EN300-50848 | 5-acetylamido-2-chloroaniline | N-(3-Amino-4-chlorophenyl)acetamid

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

3 inverted exclamation mark -Amino-4 inverted exclamation mark -chloroacetanilide | Acetamide, N-(3-amino-4-chlorophenyl)- | D88451 | Q27159252 | SBB003719 | DTXSID90199831 | EN300-50848 | 5-acetylamido-2-chloroaniline | N-(3-Amino-4-chlorophenyl)acetamid

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=CC(=C(C=C1)Cl)N
• IUPAC Name: N-(3-amino-4-chlorophenyl)acetamide
• InChIKey: MIIPQGGYCFVDAI-UHFFFAOYSA-N
• INCHI: 1S/C8H9ClN2O/c1-5(12)11-6-2-3-7(9)8(10)4-6/h2-4H,10H2,1H3,(H,11,12)
• Isomeric SMILES: CC(=O)NC1=CC(=C(C=C1)Cl)N
• WGK Germany: 3
• Molecular Weight: 184.62
• Reaxy-Rn: 2967590
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2967590&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aniline and substituted anilines
• Alternative Parents: Chlorobenzenes Aryl chlorides Propargyl-type 1,3-dipolar organic compounds Carboximidic acids Primary amines Organopnictogen compounds Organooxygen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aniline or substituted anilines - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Carboximidic acid - Carboximidic acid derivative - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Amine - Organooxygen compound - Primary amine - Organic nitrogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
• External Descriptors: substituted aniline - acetamides - monochlorobenzenes - anilide

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

• Sensitivity: air sensitive
• Melt Point(°C): 172°C
• Molecular Weight: 184.620 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 184.04 Da
• Monoisotopic Mass: 184.04 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 174.000
• 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