7-bromo-1,3-dihydroxy-9H-xanthen-9-one

• ChemBase ID: 59726
• Molecular Formular: C13H7BrO4
• Molecular Mass: 307.09628
• Monoisotopic Mass: 305.9527707
• SMILES: c12c(=O)c3c(oc1cc(cc2O)O)ccc(c3)Br
• Canonical SMILES: Brc1ccc2c(c1)c(=O)c1c(o2)cc(cc1O)O
• InChI: InChI=1S/C13H7BrO4/c14-6-1-2-10-8(3-6)13(17)12-9(16)4-7(15)5-11(12)18-10/h1-5,15-16H
• InChIKey: UELZRCNDZXKHEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-1,3-dihydroxy-9H-xanthen-9-one
• IUPAC Traditional name: 7-bromo-1,3-dihydroxyxanthen-9-one
• Synonyms: 7-Bromo-1,3-dihydroxy-9H-xanthen-9-one

Database IDs

• MDL Number: MFCD13969029
• PubChem SID: 162064489
• PubChem CID: 37963834

CALCULATED PROPERTIES

• Acid pKa: 6.4604335
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7068007
• LogD (pH = 7.4): 2.7848103
• Log P: 3.7712622
• Molar Refractivity: 68.4009 cm^3
• Polarizability: 26.081768 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false