1-(4-fluorophenyl)butan-1-one

• ChemBase ID: 18097
• Molecular Formular: C10H11FO
• Molecular Mass: 166.1921432
• Monoisotopic Mass: 166.07939319
• SMILES: C(=O)(CCC)c1ccc(cc1)F
• Canonical SMILES: CCCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C10H11FO/c1-2-3-10(12)8-4-6-9(11)7-5-8/h4-7H,2-3H2,1H3
• InChIKey: QHDXPJMOWRLLRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)butan-1-one
• IUPAC Traditional name: 1-(4-fluorophenyl)butan-1-one
• Synonyms: 1-(4-Fluorophenyl)butan-1-one; 1-(4-Fluorophenyl)butan-1-one; 4'-Fluorobutyrophenone 98%; 1-(4-Fluorophenyl)-1-butanone; 4'-Fluorobutyrophenone; 4'-氟苯丁酮

Database IDs

• CAS Number: 582-83-2
• EC Number: 209-492-3
• MDL Number: MFCD00017967
• PubChem SID: 160981404
• PubChem CID: 68498

CALCULATED PROPERTIES

• Acid pKa: 17.387363
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8186998
• LogD (pH = 7.4): 2.8186998
• Log P: 2.8186998
• Molar Refractivity: 45.9051 cm^3
• Polarizability: 17.400373 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-38°C; 38-40°C; 39°C
• Boiling Point: 102-105°C/9mm
• Refractive Index: 1.5319

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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%