benzoate de 3 hydroxyphényle - ≥95%(GC) , CAS No.136-36-7

CAS: 136-36-7 Cat. No.: H157384 Formule: C₁₃H₁₀O₃ Poids moléculaire: 214.22 Numéro CE: 205-241-7

GRADE & PURITY ≥95%(GC)

Synonyms

resorcinolmonobenzoate | 1,3-Benzenediol, 1-benzoate | NSC4807 | NSC-4807 | benzoic acid (3-hydroxyphenyl) ester | BRN 1873897 | 1,3-BENZENEDIOL BENZOATE | 1,3-Benzenediol,1-benzoate | NSC 4807 | Benzoic acid resorcinol ester | EINECS 205-241-7 | Resorcin

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

resorcinolmonobenzoate | 1,3-Benzenediol, 1-benzoate | NSC4807 | NSC-4807 | benzoic acid (3-hydroxyphenyl) ester | BRN 1873897 | 1,3-BENZENEDIOL BENZOATE | 1,3-Benzenediol,1-benzoate | NSC 4807 | Benzoic acid resorcinol ester | EINECS 205-241-7 | Resorcin

Spécifications et pureté

≥95%(GC)

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥95%(GC)

Noms et identifiants

• Pubchem Sid: 488180859
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180859
• Sourires canoniques: C1=CC=C(C=C1)C(=O)OC2=CC=CC(=C2)O
• IUPAC Name: (3-hydroxyphenyl) benzoate
• InChIKey: GDESWOTWNNGOMW-UHFFFAOYSA-N
• INCHI: 1S/C13H10O3/c14-11-7-4-8-12(9-11)16-13(15)10-5-2-1-3-6-10/h1-9,14H
• Isomères SMILES: C1=CC=C(C=C1)C(=O)OC2=CC=CC(=C2)O
• Poids moléculaire: 214.22
• Reaxy-Rn: 1873897
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1873897&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Depsides and depsidones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Depsides and depsidones
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Depsides and depsidones
• Alternative Parents: Phenol esters Benzoic acid esters Phenoxy compounds Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Depside backbone - Benzoate ester - Phenol ester - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).
• 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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Soluble in Methanol
• Point de fusion (°C): 135 °C
• Poids moléculaire: 214.220 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 214.063 Da
• Monoisotopic Mass: 214.063 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 233.000
• 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