Pyrene-1,3,6,8-tetracarboxylic acid - ≥97% , CAS No.861023-19-0

CAS: 861023-19-0 Cat. No.: P954895 Peso molecular: 378.3 PubChem CID: 101181667

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=CC2=C3C(=C(C=C2C(=O)O)C(=O)O)C=CC4=C(C=C(C1=C43)C(=O)O)C(=O)O
• IUPAC Name: pyrene-1,3,6,8-tetracarboxylic acid
• InChIKey: NFAVSWWZWNSEIB-UHFFFAOYSA-N
• INCHI: 1S/C20H10O8/c21-17(22)11-5-13(19(25)26)9-3-4-10-14(20(27)28)6-12(18(23)24)8-2-1-7(11)15(9)16(8)10/h1-6H,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
• Isómeros SMILES: C1=CC2=C3C(=C(C=C2C(=O)O)C(=O)O)C=CC4=C(C=C(C1=C43)C(=O)O)C(=O)O
• PubChem CID: 101181667
• Peso molecular: 378.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Pyrenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Pyrenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrenes
• Alternative Parents: Phenanthrenes and derivatives Naphthalenecarboxylic acids M-phthalic acid and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Pyrene - Phenanthrene - 2-naphthalenecarboxylic acid or derivatives - 1-naphthalenecarboxylic acid or derivatives - 1-naphthalenecarboxylic acid - 2-naphthalenecarboxylic acid - Meta_phthalic_acid - Naphthalene - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrenes. These are compounds containing a pyrene moiety, which consists four fused benzene rings, resulting in a flat aromatic system.
• 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

Propiedades químicas y físicas

• Peso molecular: 378.300 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 378.038 Da
• Monoisotopic Mass: 378.038 Da
• Topological Polar Surface Area: 149.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 601.000
• 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

Referencias

1. Zhengqiu Chen, Junyu Chen, Huaming Mao, Jungang Yin, Yu Ren, Wei Dai, Shuanglong Zhao, Hongwei Yang.  (2026)  Glutaric Acid Rivet Adsorption Induces the Synthesis of Silver Nanosheets for Catalytic Reduction of 4-Nitrophenol to 4-Aminophenol.  LANGMUIR,      [PMID:] [10.1021/acs.langmuir.5c06603]