7-fluoro-2-hydroxy-1,4-dihydronaphthalene-1,4-dione

• ChemBase ID: 287999
• Molecular Formular: C10H5FO3
• Molecular Mass: 192.1433032
• Monoisotopic Mass: 192.02227224
• SMILES: O=C1C(=CC(=O)c2c1cc(F)cc2)O
• Canonical SMILES: Fc1ccc2c(c1)C(=O)C(=CC2=O)O
• InChI: InChI=1S/C10H5FO3/c11-5-1-2-6-7(3-5)10(14)9(13)4-8(6)12/h1-4,13H
• InChIKey: CTWHKWXEJQYQNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-2-hydroxy-1,4-dihydronaphthalene-1,4-dione
• IUPAC Traditional name: 7-fluoro-2-hydroxynaphthalene-1,4-dione
• Synonyms: 7-Fluoro-2-hydroxynaphthalene-1,4-dione

Database IDs

• CAS Number: 58472-36-9
• PubChem SID: 180673530
• PubChem CID: 12369065

CALCULATED PROPERTIES

• Acid pKa: 7.350212
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1122754
• LogD (pH = 7.4): 0.79187137
• Log P: 1.1183622
• Molar Refractivity: 48.367 cm^3
• Polarizability: 17.215162 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%