8-fluoro-1,2,3,4-tetrahydroquinolin-4-one

• ChemBase ID: 97509
• Molecular Formular: C9H8FNO
• Molecular Mass: 165.1643232
• Monoisotopic Mass: 165.0589921
• SMILES: N1c2c(cccc2F)C(=O)CC1
• Canonical SMILES: O=C1CCNc2c1cccc2F
• InChI: InChI=1S/C9H8FNO/c10-7-3-1-2-6-8(12)4-5-11-9(6)7/h1-3,11H,4-5H2
• InChIKey: WDJXVWCJNSAMFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-1,2,3,4-tetrahydroquinolin-4-one
• IUPAC Traditional name: 8-fluoro-2,3-dihydro-1H-quinolin-4-one
• Synonyms: 8-Fluoro-4-oxo-1,2,3,4-tetrahydroquinoline; 2,3-Dihydro-8-fluoroquinolin-4(1H)-one 97%

Database IDs

• CAS Number: 38470-28-9
• MDL Number: MFCD07784308
• PubChem SID: 162084116
• PubChem CID: 19778752

CALCULATED PROPERTIES

• Acid pKa: 10.911583
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7346724
• LogD (pH = 7.4): 1.7345881
• Log P: 1.7347151
• Molar Refractivity: 45.0113 cm^3
• Polarizability: 16.010359 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-127°C
• Flash Point: >110°C

Safety Information

• Storage Warning: Irritant