5-fluoro-1,2,3,4-tetrahydronaphthalen-1-one

• ChemBase ID: 806379
• Molecular Formular: C10H9FO
• Molecular Mass: 164.1762632
• Monoisotopic Mass: 164.06374313
• SMILES: C1CCc2c(C1=O)cccc2F
• Canonical SMILES: O=C1CCCc2c1cccc2F
• InChI: InChI=1S/C10H9FO/c11-9-5-1-4-8-7(9)3-2-6-10(8)12/h1,4-5H,2-3,6H2
• InChIKey: ALVLPJZOYNSRRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: 5-fluoro-3,4-dihydro-2H-naphthalen-1-one
• Synonyms: 5-FLUORO-1-TETRALONE

Database IDs

• CAS Number: 111141-00-5

CALCULATED PROPERTIES

• Acid pKa: 16.421186
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4238267
• LogD (pH = 7.4): 2.4238267
• Log P: 2.4238267
• Molar Refractivity: 44.5431 cm^3
• Polarizability: 16.678514 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%