Methyl 4-(3,4-diaminophenoxy)benzoate - ≥95% , CAS No.24002-80-0

CAS: 24002-80-0 Cat. No.: M1354946 Molecular Weight: 258.28 PubChem CID: 2763966

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC=C(C=C1)OC2=CC(=C(C=C2)N)N
• IUPAC Name: methyl 4-(3,4-diaminophenoxy)benzoate
• InChIKey: JVUMYACJZGHRAH-UHFFFAOYSA-N
• INCHI: 1S/C14H14N2O3/c1-18-14(17)9-2-4-10(5-3-9)19-11-6-7-12(15)13(16)8-11/h2-8H,15-16H2,1H3
• Isomeric SMILES: COC(=O)C1=CC=C(C=C1)OC2=CC(=C(C=C2)N)N
• PubChem CID: 2763966
• Molecular Weight: 258.28

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Benzoic acid esters Phenoxy compounds Phenol ethers Benzoyl derivatives Aniline and substituted anilines Methyl esters Amino acids and derivatives Monocarboxylic acids and derivatives Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Benzoate ester - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Aniline or substituted anilines - Phenol ether - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Organic nitrogen compound - Primary amine - Hydrocarbon derivative - Amine - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
• 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): 92-95°
• Molecular Weight: 258.269 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 258.1 Da
• Monoisotopic Mass: 258.1 Da
• Topological Polar Surface Area: 87.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 303.000
• 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