4-Hydroxy-3,5-dimethylbenzoic acid - ≥98% , CAS No.4919-37-3

CAS: 4919-37-3 Cat. No.: H123883 Fórmula: C₉H₁₀O₃ Peso molecular: 166.18 Beilstein Registry Number: 2576289 Número EC: 680-013-1

GRADE & PURITY ≥98%

Synonyms

DS-12602 | Benzoic acid, 4-hydroxy-3,5-dimethyl- | MFCD00016536 | 3.5-Di-methyl-4-hydroxy-benzoic acid | 3.5-dimethyl-4-hydroxybenzoic acid | CL8058 | SY048466 | DTXSID20197704 | EN300-258197 | 3,5-Dimethyl-4-hydroxybenzoic acid | 3,5-dimethyl-4-hydroxy-b

Storage

Room temperature

Shipped In

Normal

Descripción general

4-Hydroxy-3,5-dimethylbenzoic acid is a synthesis reagent for potent TTR amyloidogenesis inhibitors and Mexiletine derivatives.
A reagent for potent TTR amyloidogenesis inhibitors and Mexiletine derivatives

Specifications

Sinónimos

DS-12602 | Benzoic acid, 4-hydroxy-3,5-dimethyl- | MFCD00016536 | 3.5-Di-methyl-4-hydroxy-benzoic acid | 3.5-dimethyl-4-hydroxybenzoic acid | CL8058 | SY048466 | DTXSID20197704 | EN300-258197 | 3,5-Dimethyl-4-hydroxybenzoic acid | 3,5-dimethyl-4-hydroxy-b

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488187994
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187994
• Sonrisas canónicas: CC1=CC(=CC(=C1O)C)C(=O)O
• IUPAC Name: 4-hydroxy-3,5-dimethylbenzoic acid
• InChIKey: OMNHTTWQSSUZHO-UHFFFAOYSA-N
• INCHI: 1S/C9H10O3/c1-5-3-7(9(11)12)4-6(2)8(5)10/h3-4,10H,1-2H3,(H,11,12)
• Isómeros SMILES: CC1=CC(=CC(=C1O)C)C(=O)O
• RTECS: DG8997500
• Peso molecular: 166.18
• Beilstein: 2576289
• Reaxy-Rn: 2576289
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2576289&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 m-Xylenes Ortho cresols Benzoyl derivatives Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hydroxybenzoic acid - Benzoic acid - M-xylene - Xylene - O-cresol - Benzoyl - Phenol - Monocarboxylic acid or derivatives - 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 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: very faint turbidity，Soluble in methanol.
• Punto de fusión (°C): 221.0-226.0°C
• Peso molecular: 166.170 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 166.063 Da
• Monoisotopic Mass: 166.063 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 167.000
• 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