3,5-dihydroxy-4-methylbenzoicacid - ≥97% , CAS No.28026-96-2

CAS: 28026-96-2 Cat. No.: D133348 Peso molecular: 168.15 Número EC: 608-159-3

GRADE & PURITY ≥97%

Synonyms

3,5-Dihydroxy-4-methylbenzoicacid | InChI=1/C8H8O4/c1-4-6(9)2-5(8(11)12)3-7(4)10/h2-3,9-10H,1H3,(H,11,12 | SCHEMBL1919748 | Benzoic acid, 3,5-dihydroxy-4-methyl- | 3,5-DIHYDROXY-P-TOLUIC ACID | 4-METHYL-3,5-DIHYDROXY BENZOIC ACID | 3,5-Dihydroxy-4-methylb

Storage

Room temperature,Desiccated,Cool

Shipped In

Normal

Specifications

Sinónimos

3, 5-Dihydroxy-4-methylbenzoicacid | InChI=1/C8H8O4/c1-4-6(9)2-5(8(11)12)3-7(4)10/h2-3, 9-10H, 1H3, (H, 11, 12 | SCHEMBL1919748 | Benzoic acid, 3, 5-dihydroxy-4-methyl- | 3, 5-DIHYDROXY-P-TOLUIC ACID | 4-METHYL-3, 5-DIHYDROXY BENZOIC ACID | 3, 5-Dihydroxy-4-methylb

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature, Desiccated, Cool

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 504761411
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761411
• Sonrisas canónicas: CC1=C(C=C(C=C1O)C(=O)O)O
• IUPAC Name: 3,5-dihydroxy-4-methylbenzoic acid
• InChIKey: KMRRXSZDSGYLCD-UHFFFAOYSA-N
• INCHI: 1S/C8H8O4/c1-4-6(9)2-5(8(11)12)3-7(4)10/h2-3,9-10H,1H3,(H,11,12)
• Isómeros SMILES: CC1=C(C=C(C=C1O)C(=O)O)O
• Peso molecular: 168.15
• Reaxy-Rn: 2642648
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2642648&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxybenzoic acid derivatives
• Alternative Parents: Benzoic acids Resorcinols Ortho cresols Benzoyl derivatives Toluenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hydroxybenzoic acid - Benzoic acid - Benzoyl - Resorcinol - O-cresol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Phenol - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. These are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.
• 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

• Solubilidad: Soluble in Methanol
• Punto de fusión (°C): 269 °C
• Peso molecular: 168.150 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 168.042 Da
• Monoisotopic Mass: 168.042 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 168.000
• 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