4-Methylresorcinol - ≥97% , CAS No.496-73-1

CAS: 496-73-1 Cat. No.: M170592 Fórmula: C₇H₈O₂ Peso molecular: 124.14 Número CE: 207-827-8

GRAU & PUREZA ≥97%

Synonyms

FNYDIAAMUCQQDE-UHFFFAOYSA-N | 4-Methylresorcinol, 97% | MFCD00016452 | A827790 | DTXSID2060092 | ghl.PD_Mitscher_leg0.301 | 4-METHYLRESORCINOL | AKOS015890686 | 1,3-Benzenediol, 4-methyl- | AMY38375 | SCHEMBL63180 | EINECS 207-827-8 | 2,4-Dihydroxytoluene

Storage

Room temperature

Shipped In

Normal

Especificações

Sinónimos

FNYDIAAMUCQQDE-UHFFFAOYSA-N | 4-Methylresorcinol, 97% | MFCD00016452 | A827790 | DTXSID2060092 | ghl.PD_Mitscher_leg0.301 | 4-METHYLRESORCINOL | AKOS015890686 | 1,3-Benzenediol, 4-methyl- | AMY38375 | SCHEMBL63180 | EINECS 207-827-8 | 2,4-Dihydroxytoluene

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥97%

Nomes e identificadores

Pubchem Sid

504751931

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504751931

Sorrisos canónicos

CC1=C(C=C(C=C1)O)O

IUPAC Name

4-methylbenzene-1,3-diol

InChIKey

FNYDIAAMUCQQDE-UHFFFAOYSA-N

INCHI

1S/C7H8O2/c1-5-2-3-6(8)4-7(5)9/h2-4,8-9H,1H3

SMILES isoméricas

CC1=C(C=C(C=C1)O)O

WGK Alemanha

3

Peso molecular

124.14

Reaxy-Rn

1859053

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1859053&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenols
      • Subclass Benzenediols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenols
• Subclass: Benzenediols
• Intermediate Tree Nodes: Not available
• Direct Parent: Resorcinols
• Alternative Parents: Para cresols Ortho cresols Toluenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Resorcinol - P-cresol - O-cresol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as resorcinols. These are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.
• External Descriptors: a small molecule

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

Mecanismos de ação

Propriedades químicas e físicas

• Peso molecular: 124.140 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 124.052 Da
• Monoisotopic Mass: 124.052 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 92.900
• 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