Trimethylene Bis(4-aminobenzoate) - ≥98% , CAS No.57609-64-0

CAS: 57609-64-0 Cat. No.: T162840 Molecular Weight: 314.34 EC Number: 260-847-9 PubChem CID: 93312

GRADE & PURITY ≥98%

Synonyms

NCGC00256115-01 | Tox21_301701 | POLACURE 740 | 3-(4-aminobenzoyloxy)propyl 4-aminobenzoate | AKOS015903107 | MLS000069704 | 1,3-Propanediol bis(4-aminobenzoate), powder (Granular), 98% | CAS-57609-64-0 | Propane-1,3-diyl bis(4-aminobenzoate) | VIBRACURE

Storage

Room temperature

Shipped In

Normal

Overview

Trimethylene Bis(4-aminobenzoate) (PBA) is an aromatic diamine. Its crystal structure has been determined by single crystal X-ray diffraction. Its ability to improve the flexibility of electrically conductive adhesives (ECAs) has been studied. Results show that it has a good impact on the electrical, mechanical and thermal properties of the ECAs.

Specifications

Synonyms

NCGC00256115-01 | Tox21_301701 | POLACURE 740 | 3-(4-aminobenzoyloxy)propyl 4-aminobenzoate | AKOS015903107 | MLS000069704 | 1, 3-Propanediol bis(4-aminobenzoate), powder (Granular), 98% | CAS-57609-64-0 | Propane-1, 3-diyl bis(4-aminobenzoate) | VIBRACURE

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488186771
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186771
• Canonical Smiles: C1=CC(=CC=C1C(=O)OCCCOC(=O)C2=CC=C(C=C2)N)N
• IUPAC Name: 3-(4-aminobenzoyl)oxypropyl 4-aminobenzoate
• InChIKey: YPACMOORZSDQDQ-UHFFFAOYSA-N
• INCHI: 1S/C17H18N2O4/c18-14-6-2-12(3-7-14)16(20)22-10-1-11-23-17(21)13-4-8-15(19)9-5-13/h2-9H,1,10-11,18-19H2
• Isomeric SMILES: C1=CC(=CC=C1C(=O)OCCCOC(=O)C2=CC=C(C=C2)N)N
• WGK Germany: 3
• PubChem CID: 93312
• Molecular Weight: 314.34
• Reaxy-Rn: 2887034

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: Aminobenzoic acids and derivatives Benzoyl derivatives Aniline and substituted anilines Dicarboxylic acids and derivatives Carboxylic acid esters Amino acids and derivatives Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid or derivatives - Benzoate ester - Benzoyl - Aniline or substituted anilines - Dicarboxylic acid or derivatives - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Amine - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen 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

• Melt Point(°C): 124-130 °C
• Molecular Weight: 314.340 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 314.127 Da
• Monoisotopic Mass: 314.127 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 350.000
• 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