6-fluoro-1,2-dihydroquinolin-2-one

• ChemBase ID: 286969
• Molecular Formular: C9H6FNO
• Molecular Mass: 163.1484432
• Monoisotopic Mass: 163.04334204
• SMILES: O=c1[nH]c2c(cc(F)cc2)cc1
• Canonical SMILES: Fc1ccc2c(c1)ccc(=O)[nH]2
• InChI: InChI=1S/C9H6FNO/c10-7-2-3-8-6(5-7)1-4-9(12)11-8/h1-5H,(H,11,12)
• InChIKey: CJVMYPHDEMEFEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6-fluoro-1H-quinolin-2-one
• Synonyms: 6-Fluoroquinolin-2(1H)-one

Database IDs

• CAS Number: 22614-75-1
• MDL Number: MFCD08236766
• PubChem SID: 180672500
• PubChem CID: 9834043

CALCULATED PROPERTIES

• Acid pKa: 14.215777
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7398443
• LogD (pH = 7.4): 1.7398442
• Log P: 1.7398443
• Molar Refractivity: 45.4956 cm^3
• Polarizability: 15.832175 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%