1,3,5-Benzenetrimethanol - ≥95%(GC) , CAS No.4464-18-0

CAS: 4464-18-0 Cat. No.: B138852 Peso molecular: 168.19 Beilstein Registry Number: 6(4)7413

GRADE & PURITY ≥95%(GC)

Synonyms

1,3,5-Tris(hydroxymethyl)benzene | 1,3,5-tris(hydroxylmethyl)benzene | FT-0683862 | AKOS004903525 | YSWG192 | SCHEMBL63159 | SQAMZFDWYRVIMG-UHFFFAOYSA-N | STL556870 | 1,3,5-tris[Hydroxymethyl]benzene | DTXSID60372710 | ?1,3,5-Benzenetrimethanol | AS-38846

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

1, 3, 5-Tris(hydroxymethyl)benzene | 1, 3, 5-tris(hydroxylmethyl)benzene | FT-0683862 | AKOS004903525 | YSWG192 | SCHEMBL63159 | SQAMZFDWYRVIMG-UHFFFAOYSA-N | STL556870 | 1, 3, 5-tris[Hydroxymethyl]benzene | DTXSID60372710 | ?1, 3, 5-Benzenetrimethanol | AS-38846

Especificaciones y pureza

≥95%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%(GC)

Nombres e identificadores

• Pubchem Sid: 504761412
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761412
• Sonrisas canónicas: C1=C(C=C(C=C1CO)CO)CO
• IUPAC Name: [3,5-bis(hydroxymethyl)phenyl]methanol
• InChIKey: SQAMZFDWYRVIMG-UHFFFAOYSA-N
• INCHI: 1S/C9H12O3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-3,10-12H,4-6H2
• Isómeros SMILES: C1=C(C=C(C=C1CO)CO)CO
• Términos de entrada MeSH: C9H12O3
• Peso molecular: 168.19
• Beilstein: 6(4)7413
• Reaxy-Rn: 2045867
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2045867&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzyl alcohols
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl alcohols
• Alternative Parents: Primary alcohols Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyl alcohol - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Primary alcohol - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure.
• 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): 78 °C
• Peso molecular: 168.190 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 168.079 Da
• Monoisotopic Mass: 168.079 Da
• Topological Polar Surface Area: 60.700 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 91.200
• 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

Referencias

1. Ximin Chen, Long Jiang, Yaojie Liu, Lulu Zhang, Debin Yang, Xiaomeng Su, Zongjiang Yu, Mo Xian, Chao Xu.  (2023)  Theoretical calculation guided molecularly imprinted polymer for selective adsorption of phloroglucinol.  Journal of Environmental Chemical Engineering,      [PMID:] [10.1016/j.jece.2023.110229]