Ethyl 3-amino-2,4-dichloro-5-fluorobenzoate - ≥95% , CAS No.1089333-20-9

CAS: 1089333-20-9 Cat. No.: E1053042 Molecular Weight: 252.07 PubChem CID: 63024179

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CC(=C(C(=C1Cl)N)Cl)F
• IUPAC Name: ethyl 3-amino-2,4-dichloro-5-fluorobenzoate
• InChIKey: LJGOXBGOXOYPOP-UHFFFAOYSA-N
• INCHI: 1S/C9H8Cl2FNO2/c1-2-15-9(14)4-3-5(12)7(11)8(13)6(4)10/h3H,2,13H2,1H3
• Isomeric SMILES: CCOC(=O)C1=CC(=C(C(=C1Cl)N)Cl)F
• PubChem CID: 63024179
• Molecular Weight: 252.07

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: 2-halobenzoic acids and derivatives 3-halobenzoic acids and derivatives 4-halobenzoic acids and derivatives Aminobenzoic acids and derivatives Aniline and substituted anilines Dichlorobenzenes Benzoyl derivatives Fluorobenzenes Aryl chlorides Aryl fluorides Vinylogous halides Amino acids and derivatives Carboxylic acid esters Organic oxides Organochlorides Primary amines Organofluorides Hydrocarbon derivatives Organooxygen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid or derivatives - Benzoate ester - 2-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Aniline or substituted anilines - Benzoyl - 1,3-dichlorobenzene - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Aryl chloride - Vinylogous halide - Carboxylic acid ester - Amino acid or derivatives - Carboxylic acid derivative - Organohalogen compound - Organooxygen compound - Primary amine - Amine - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organochloride - Organofluoride - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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

• Molecular Weight: 252.070 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 250.992 Da
• Monoisotopic Mass: 250.992 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 242.000
• 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