1-(quinolin-3-yl)ethan-1-one

• ChemBase ID: 297136
• Molecular Formular: C11H9NO
• Molecular Mass: 171.19526
• Monoisotopic Mass: 171.06841391
• SMILES: CC(=O)c1cc2ccccc2nc1
• Canonical SMILES: CC(=O)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C11H9NO/c1-8(13)10-6-9-4-2-3-5-11(9)12-7-10/h2-7H,1H3
• InChIKey: VMZYRGLKJCRGST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(quinolin-3-yl)ethan-1-one
• IUPAC Traditional name: 3-acetylquinoline
• Synonyms: Methyl quinolinyl ketone; 1-Quinolin-3-ylethanone; 3-Acetylquinoline; 3-乙酰基喹啉

Database IDs

• CAS Number: 33021-53-3
• MDL Number: MFCD00030698
• PubChem SID: 180682667
• PubChem CID: 5325612

CALCULATED PROPERTIES

• Acid pKa: 15.6615
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6863158
• LogD (pH = 7.4): 1.6885198
• Log P: 1.688548
• Molar Refractivity: 50.3821 cm^3
• Polarizability: 20.734394 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-99°C
• Boiling Point: 139°C/4mm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%