methyl 7-(bromomethyl)-9-oxo-9H-xanthene-1-carboxylate

• ChemBase ID: 795795
• Molecular Formular: C16H11BrO4
• Molecular Mass: 347.16014
• Monoisotopic Mass: 345.98407083
• SMILES: c1ccc2oc3ccc(cc3c(=O)c2c1C(=O)OC)CBr
• Canonical SMILES: BrCc1ccc2c(c1)c(=O)c1c(o2)cccc1C(=O)OC
• InChI: InChI=1S/C16H11BrO4/c1-20-16(19)10-3-2-4-13-14(10)15(18)11-7-9(8-17)5-6-12(11)21-13/h2-7H,8H2,1H3
• InChIKey: LHBJPCIITXZLEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-(bromomethyl)-9-oxo-9H-xanthene-1-carboxylate
• IUPAC Traditional name: methyl 7-(bromomethyl)-9-oxoxanthene-1-carboxylate
• Synonyms: Methyl 7-(broMoMethyl)-9-oxo-9H-xanthene-1-carboxylate

Database IDs

• CAS Number: 328526-38-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7358546
• LogD (pH = 7.4): 3.7358546
• Log P: 3.7358546
• Molar Refractivity: 81.692 cm^3
• Polarizability: 30.971907 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%