1,3,5-Tris(3,5-dicarboxyphenyl)benzene - ≥98% , CAS No.1228047-99-1

CAS: 1228047-99-1 Cat. No.: B299812 Peso molecular: 570.46

GRADE & PURITY ≥98%

Synonyms

BS-14722 | DTXSID40720412 | YSZC238 | AKOS030528657 | C30H18O12 | 1228047-99-1 | 5'-(3,5-dicarboxyphenyl)-[1,1' | SCHEMBL12203147 | 5'-(3,5-Dicarboxyphenyl)-[1,1':3',1''-terphenyl]-3,3'',5,5''-tetracarboxylic acid | 1228047-98-0 | 5-[3,5-bis(3,5-dicarboxy

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

BS-14722 | DTXSID40720412 | YSZC238 | AKOS030528657 | C30H18O12 | 1228047-99-1 | 5'-(3, 5-dicarboxyphenyl)-[1, 1' | SCHEMBL12203147 | 5'-(3, 5-Dicarboxyphenyl)-[1, 1':3', 1''-terphenyl]-3, 3'', 5, 5''-tetracarboxylic acid | 1228047-98-0 | 5-[3, 5-bis(3, 5-dicarboxy

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

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

• Sonrisas canónicas: C1=C(C=C(C=C1C2=CC(=CC(=C2)C(=O)O)C(=O)O)C3=CC(=CC(=C3)C(=O)O)C(=O)O)C4=CC(=CC(=C4)C(=O)O)C(=O)O
• IUPAC Name: 5-[3,5-bis(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid
• InChIKey: PWBJLRXVXCABNX-UHFFFAOYSA-N
• INCHI: 1S/C30H18O12/c31-25(32)19-4-16(5-20(10-19)26(33)34)13-1-14(17-6-21(27(35)36)11-22(7-17)28(37)38)3-15(2-13)18-8-23(29(39)40)12-24(9-18)30(41)42/h1-12H,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)
• Isómeros SMILES: C1=C(C=C(C=C1C2=CC(=CC(=C2)C(=O)O)C(=O)O)C3=CC(=CC(=C3)C(=O)O)C(=O)O)C4=CC(=CC(=C4)C(=O)O)C(=O)O
• Peso molecular: 570.46
• Reaxy-Rn: 21454323
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21454323&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: M-phthalic acid and derivatives Benzoic acids Benzoyl derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Meta_phthalic_acid - Biphenyl - Benzoic acid - Benzoic acid or derivatives - Benzoyl - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - 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: 570.500 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 9
• Exact Mass: 570.08 Da
• Monoisotopic Mass: 570.08 Da
• Topological Polar Surface Area: 224.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 875.000
• 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