mesitylenetribenzoic acid - ≥98% , CAS No.1246562-60-6

CAS: 1246562-60-6 Cat. No.: M302292 Peso molecular: 480.51

GRADE & PURITY ≥98%

Synonyms

5'-(4-Carboxyphenyl)-2',4',6'-trimethyl-[1,1':3',1''-terphenyl]-4,4''-dicarboxylic acid | 4,4',4''-(2,4,6-trimethylbenzene-1,3,5-triyl)tribenzoic acid | 4-[3,5-bis(4-carboxyphenyl)-2,4,6-trimethylphenyl]benzoic acid

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Sinónimos

5'-(4-Carboxyphenyl)-2', 4', 6'-trimethyl-[1, 1':3', 1''-terphenyl]-4, 4''-dicarboxylic acid | 4, 4', 4''-(2, 4, 6-trimethylbenzene-1, 3, 5-triyl)tribenzoic acid | 4-[3, 5-bis(4-carboxyphenyl)-2, 4, 6-trimethylphenyl]benzoic acid

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Desiccated

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504772624
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772624
• Sonrisas canónicas: CC1=C(C(=C(C(=C1C2=CC=C(C=C2)C(=O)O)C)C3=CC=C(C=C3)C(=O)O)C)C4=CC=C(C=C4)C(=O)O
• IUPAC Name: 4-[3,5-bis(4-carboxyphenyl)-2,4,6-trimethylphenyl]benzoic acid
• InChIKey: PBPZGWJKXHZWFE-UHFFFAOYSA-N
• INCHI: 1S/C30H24O6/c1-16-25(19-4-10-22(11-5-19)28(31)32)17(2)27(21-8-14-24(15-9-21)30(35)36)18(3)26(16)20-6-12-23(13-7-20)29(33)34/h4-15H,1-3H3,(H,31,32)(H,33,34)(H,35,36)
• Isómeros SMILES: CC1=C(C(=C(C(=C1C2=CC=C(C=C2)C(=O)O)C)C3=CC=C(C=C3)C(=O)O)C)C4=CC=C(C=C4)C(=O)O
• Peso molecular: 480.51
• Reaxy-Rn: 20962155
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20962155&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Benzoic acids Benzoyl derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives Organic anions
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Benzoic acid - Benzoic acid or derivatives - Benzoyl - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organic anion - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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: 480.500 g/mol
• XLogP3: 6.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 480.157 Da
• Monoisotopic Mass: 480.157 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 663.000
• 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