4-Amino-5-chloro-2-ethoxybenzoic Acid - ≥98%(HPLC) , CAS No.108282-38-8

CAS: 108282-38-8 Cat. No.: A138001 Molecular Weight: 215.63 EC Number: 600-861-8

GRADE & PURITY ≥98%(HPLC)

Synonyms

MFCD03840527 | 4-Amino-5-Chloro-2-Ethoxy benzoic acid | SB78933 | BCP07327 | 4-ammo-5-chloro-2-ethoxy benzoic acid | 4-amino-5-chloro-2-ethoxy-benzoic acid;4-Amino-5-chloro-2-ethoxy benzoic acid | AMY8758 | FT-0642648 | 4-Amino-5-chloro-2-ethoxybenzoicaci

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

MFCD03840527 | 4-Amino-5-Chloro-2-Ethoxy benzoic acid | SB78933 | BCP07327 | 4-ammo-5-chloro-2-ethoxy benzoic acid | 4-amino-5-chloro-2-ethoxy-benzoic acid;4-Amino-5-chloro-2-ethoxy benzoic acid | AMY8758 | FT-0642648 | 4-Amino-5-chloro-2-ethoxybenzoicaci

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488196703
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196703
• Canonical Smiles: CCOC1=CC(=C(C=C1C(=O)O)Cl)N
• IUPAC Name: 4-amino-5-chloro-2-ethoxybenzoic acid
• InChIKey: XWGYOMHQGQZRLC-UHFFFAOYSA-N
• INCHI: 1S/C9H10ClNO3/c1-2-14-8-4-7(11)6(10)3-5(8)9(12)13/h3-4H,2,11H2,1H3,(H,12,13)
• Isomeric SMILES: CCOC1=CC(=C(C=C1C(=O)O)Cl)N
• Alternate CAS: 108282-38-8
• Molecular Weight: 215.63
• Reaxy-Rn: 3608336
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3608336&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Aminobenzoic acids and derivatives
          • Level6 Aminobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Aminobenzoic acids and derivatives
• Direct Parent: Aminobenzoic acids
• Alternative Parents: 3-halobenzoic acids Halobenzoic acids Aminophenyl ethers Benzoic acids Phenoxy compounds Aniline and substituted anilines Benzoyl derivatives Alkyl aryl ethers Chlorobenzenes Aryl chlorides Amino acids Carboxylic acids Hydrocarbon derivatives Organic oxides Organochlorides Primary amines
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 3-halobenzoic acid - Halobenzoic acid - Benzoic acid - Aminophenyl ether - Phenoxy compound - Benzoyl - Phenol ether - Aniline or substituted anilines - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Amino acid - Amino acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Ether - Hydrocarbon derivative - Organic nitrogen compound - Amine - Organonitrogen compound - Organooxygen compound - Primary amine - Organic oxide - Organochloride - Organic oxygen compound - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety.
• 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): 169 °C
• Molecular Weight: 215.630 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 215.035 Da
• Monoisotopic Mass: 215.035 Da
• Topological Polar Surface Area: 72.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 212.000
• 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