2-(4,5,6-Trihydroxy-3-oxo-3h-xanthen-9-yl)benzoic acid

Base Information

• Chemical Name: 2-(4,5,6-Trihydroxy-3-oxo-3h-xanthen-9-yl)benzoic acid
• CAS No.: 518-41-2
• Molecular Formula: C₂₀H₁₂O₇
• Molecular Weight: 364.311
• Hs Code.: 2932999099
• European Community (EC) Number: 621-201-5
• NSC Number: 158916
• DSSTox Substance ID: DTXSID30303531
• Wikidata: Q82048872
• ChEMBL ID: CHEMBL3728757
• Mol file: 518-41-2.mol

Synonyms:518-41-2;2-(4,5,6-trihydroxy-3-oxo-3h-xanthen-9-yl)benzoic acid;2-(4,5,6-TRIHYDROXY-3-OXO-3H-XANTHEN-9-YL)-BENZOIC ACID;2-(3,4,5-trihydroxy-6-oxoxanthen-9-yl)benzoic acid;SCHEMBL2777300;CHEMBL3728757;DTXSID30303531;AKOS004901482;NSC-158916;FT-0682682;2-(4,5,6-trihydroxy-3-oxo-3h-xanthen-9-yl)benzoicacid;Benzoic acid,5,6-trihydroxy-3-oxo-3H-xanthen-9-yl)-

Chemical Property of 2-(4,5,6-Trihydroxy-3-oxo-3h-xanthen-9-yl)benzoic acid

Chemical Property:

• Vapor Pressure: 2.79E-21mmHg at 25°C
• Boiling Point: 712.1°C at 760 mmHg
• PKA: 3.78±0.36(Predicted)
• Flash Point: 262.8°C
• PSA: 128.20000
• Density: 1.73g/cm³
• LogP: 3.37980
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 364.05830272
• Heavy Atom Count: 27
• Complexity: 762

Purity/Quality:

98%,99%, ^*data from raw suppliers

2-(4,5,6-TRIHYDROXY-3-OXO-3H-XANTHEN-9-YL)-BENZOIC ACID Aldrich ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)C2=C3C=CC(=O)C(=C3OC4=C2C=CC(=C4O)O)O)C(=O)O