3-Hydroxyphenyl Benzoate - ≥95%(GC) , CAS No.136-36-7

CAS: 136-36-7 Cat. No.: H157384 Fórmula: C₁₃H₁₀O₃ Peso molecular: 214.22 Número 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

Sinónimos

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

Especificações e pureza

≥95%(GC)

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥95%(GC)

Nomes e identificadores

• Pubchem Sid: 488180859
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180859
• Sorrisos canónicos: 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
• SMILES isoméricas: C1=CC=C(C=C1)C(=O)OC2=CC=CC(=C2)O
• Peso molecular: 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
• Descrição: 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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Soluble in Methanol
• Ponto de fusão (°C): 135 °C
• Peso molecular: 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

Perguntas frequentes

What is the purity of this product, and how is it determined?

This product is supplied at ≥95% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 136-36-7, the molecular formula is C13H10O3, and the molecular weight is 214.22 g/mol. InChIKey GDESWOTWNNGOMW-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.