Metesculetol

Base Information

• Chemical Name: Metesculetol
• CAS No.: 52814-39-8
• Molecular Formula: C12H10O6
• Molecular Weight: 250.2
• European Community (EC) Number: 258-201-6
• UNII: HO6I89Z64J
• DSSTox Substance ID: DTXSID10200791
• Nikkaji Number: J10.124I
• Wikidata: Q27280020
• NCI Thesaurus Code: C66110
• ChEMBL ID: CHEMBL2105200
• Mol file: 52814-39-8.mol

Synonyms:Metesculetol;52814-39-8;Metesculetolo;Metesculetol [INN];2-(7-hydroxy-4-methyl-2-oxochromen-6-yl)oxyacetic acid;Metesculetolum;Metesculetolum [Latin];UNII-HO6I89Z64J;HO6I89Z64J;EINECS 258-201-6;(7-Hydroxy-4-methyl-6-cumarinyl)oxyessigsaeure;O-(7-Hydroxy-4-methyl-6-cumarinyl)glykolsaeure;((7-Hydroxy-4-methyl-2-oxo-2H-1-benzopyran-6-yl)oxy)acetic acid;((7-Hydroxy-4-methyl-2-oxo-2H-1-benzopyran-6-yl)oxy)essigsaeure;MLS006011727;METESCULETOL [WHO-DD];SCHEMBL1053452;CHEMBL2105200;DTXSID10200791;CHEBI:135018;Acetic acid, [(7-hydroxy-4-methyl-2-oxo-2H-1-benzopyran-6-yl)oxy]-;AKOS026745431;SMR004703445;Q27280020

Chemical Property of Metesculetol

Chemical Property:

• Vapor Pressure: 4.42E-12mmHg at 25°C
• Melting Point: 124 °C
• Refractive Index: 1.619
• Boiling Point: 530.4°Cat760mmHg
• PKA: 3.00±0.10(Predicted)
• Flash Point: 211.5°C
• PSA: 96.97000
• Density: 1.483g/cm³
• LogP: 1.27040
• XLogP3: 1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 250.04773803
• Heavy Atom Count: 18
• Complexity: 388

Purity/Quality:

99% ^*data from raw suppliers

METESCULETOL 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=O)OC2=CC(=C(C=C12)OCC(=O)O)O