6-fluoro-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 287707
• Molecular Formular: C9H6FNO
• Molecular Mass: 163.1484432
• Monoisotopic Mass: 163.04334204
• SMILES: O=c1[nH]ccc2c1ccc(F)c2
• Canonical SMILES: Fc1ccc2c(c1)cc[nH]c2=O
• InChI: InChI=1S/C9H6FNO/c10-7-1-2-8-6(5-7)3-4-11-9(8)12/h1-5H,(H,11,12)
• InChIKey: VCCTUCDRIAEXLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 6-fluoro-2H-isoquinolin-1-one
• Synonyms: 6-Fluoroisoquinolin-1(2H)-one

Database IDs

• CAS Number: 214045-85-9
• PubChem SID: 180673238
• PubChem CID: 45090802

CALCULATED PROPERTIES

• Acid pKa: 12.805723
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4669317
• LogD (pH = 7.4): 1.4669302
• Log P: 1.4669317
• Molar Refractivity: 43.6522 cm^3
• Polarizability: 15.635472 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%