mellitic acid - ≥98% , CAS No.517-60-2

CAS: 517-60-2 Cat. No.: M133737 Formula: C₁₂H₆O₁₂ Peso molecolare: 342.17 Beilstein Registry Number: 91008 Numero EC: 208-243-6

GRADE & PURITY ≥98%

Synonyms

YSWG055 | DTXSID50199650 | Mellic acid | AKOS001116892 | 1,3,4,5,6-Benzenehexacarboxylic acid | Z90123533 | Q734078 | MELLITIC ACID | benzene-1,2,3,4,5,6-hexacarboxylic acid | DB01681 | NSC 229358 | P80QSP14DM | MELLITIC ACID [MI] | NSC229358 | NSC-229358

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

YSWG055 | DTXSID50199650 | Mellic acid | AKOS001116892 | 1,3,4,5,6-Benzenehexacarboxylic acid | Z90123533 | Q734078 | MELLITIC ACID | benzene-1,2,3,4,5,6-hexacarboxylic acid | DB01681 | NSC 229358 | P80QSP14DM | MELLITIC ACID [MI] | NSC229358 | NSC-229358

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

Pubchem Sid

488179688

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488179688

Sorrisi canonici

C1(=C(C(=C(C(=C1C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O

IUPAC Name

benzene-1,2,3,4,5,6-hexacarboxylic acid

InChIKey

YDSWCNNOKPMOTP-UHFFFAOYSA-N

INCHI

1S/C12H6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)

Isomeri SMILES

C1(=C(C(=C(C(=C1C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O

WGK Germania

3

Peso molecolare

342.17

Beilstein

91008

Reaxy-Rn

2228443

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2228443&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Hexacarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Hexacarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hexacarboxylic acids and derivatives
• Alternative Parents: O-phthalic acid and derivatives Benzoic acids Benzoyl derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hexacarboxylic acid or derivatives - Ortho_phthalic_acid - Benzoic acid - Benzoic acid or derivatives - Benzoyl - Benzenoid - Monocyclic benzene moiety - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.
• External Descriptors: hexacarboxylic acid

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Solubility in water: Completely soluble; Very soluble in Alcohol
• Punto di fusione (°C): 288 °C
• Peso molecolare: 342.170 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 6
• Exact Mass: 341.986 Da
• Monoisotopic Mass: 341.986 Da
• Topological Polar Surface Area: 224.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 470.000
• 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