5-Cyano-1,3-benzenedicarboxylic acid - ≥97% , CAS No.23341-13-1

CAS: 23341-13-1 Cat. No.: C463450 Peso molecular: 191.14 Número EC: 245-594-4

GRADE & PURITY ≥97%

Synonyms

1,3-Benzenedicarboxylic acid, 5-cyano- | 5-Cyano-1,3-benzenedicarboxylic acid, >=95% | EINECS 245-594-4 | SCHEMBL2511327 | AS-63879 | 5-Cyano-1,3-benzenedicarboxylic acid | AKOS028110932 | 5-cyanobenzene-1,3-dicarboxylic acid | DTXSID5066879 | 5-Cyanoisop

Storage

Room temperature

Shipped In

Normal

Descripción general

Description

We are committed to bringing you Greener Alternative Products, which adhere to one or more of The 12 Principles of Greener Chemistry. This product has been enhanced for energy efficiency. Find detailshere.5-Cyano-1,3-benzenedicarboxylic acid (CYDC) is an organic linker that can be used as a ligand in the formation of metal-organic frameworks (MOFs). It is reported to show luminescence in the solid-state at λem= 360 and 372 nm and a small band at 481 nm upon excitation at λexc= 320 nm.Metal organic frameworks (MOFs) may be formed by the hydrothermal reaction of 5-Cyano-1,3-benzenedicarboxylic acid ligand with metallic salts of cadmium, zinc and cobalt in the presence of sodium azide.CYDC is a carboxylate ligand that can be used in the development of new materials for applications in light-emitting diodes (LEDs) and chemical sensors. It can also be used in the formation of multivariate MOFs for potential usage in gas storage, catalysis, and biomedicine.

Specifications

Sinónimos

1, 3-Benzenedicarboxylic acid, 5-cyano- | 5-Cyano-1, 3-benzenedicarboxylic acid, >=95% | EINECS 245-594-4 | SCHEMBL2511327 | AS-63879 | 5-Cyano-1, 3-benzenedicarboxylic acid | AKOS028110932 | 5-cyanobenzene-1, 3-dicarboxylic acid | DTXSID5066879 | 5-Cyanoisop

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=C(C=C(C=C1C(=O)O)C(=O)O)C#N
• IUPAC Name: 5-cyanobenzene-1,3-dicarboxylic acid
• InChIKey: YKADUTAIRWMMFI-UHFFFAOYSA-N
• INCHI: 1S/C9H5NO4/c10-4-5-1-6(8(11)12)3-7(2-5)9(13)14/h1-3H,(H,11,12)(H,13,14)
• Isómeros SMILES: C1=C(C=C(C=C1C(=O)O)C(=O)O)C#N
• WGK Alemania: 3
• Peso molecular: 191.14
• Reaxy-Rn: 2453130
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2453130&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Phthalic acid and derivatives
          • Level6 M-phthalic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Phthalic acid and derivatives
• Direct Parent: M-phthalic acid and derivatives
• Alternative Parents: Benzoic acids Benzoyl derivatives Benzonitriles Dicarboxylic acids and derivatives Nitriles Carboxylic acids Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Meta_phthalic_acid - Benzoic acid - Benzonitrile - Benzoyl - Dicarboxylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Carbonitrile - Nitrile - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as m-phthalic acid and derivatives. These are aromatic compounds containing a benzene ring bearing a carboxylic acid group at ring carbon atoms 1 and 2.
• 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

• Sensibilidad: Moisture sensitive
• Peso molecular: 191.140 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 191.022 Da
• Monoisotopic Mass: 191.022 Da
• Topological Polar Surface Area: 98.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 281.000
• 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