1-(2-fluorophenyl)propan-1-one

• ChemBase ID: 9461
• Molecular Formular: C9H9FO
• Molecular Mass: 152.1655632
• Monoisotopic Mass: 152.06374313
• SMILES: c1ccc(c(c1)C(=O)CC)F
• Canonical SMILES: CCC(=O)c1ccccc1F
• InChI: InChI=1S/C9H9FO/c1-2-9(11)7-5-3-4-6-8(7)10/h3-6H,2H2,1H3
• InChIKey: NSNSIFGTEGKZFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)propan-1-one
• IUPAC Traditional name: 1-(2-fluorophenyl)propan-1-one
• Synonyms: 2'-Fluoropropiophenone; 1-(2-Fluorophenyl)-1-propanone; 2-Fluorophenyl Ethyl Ketone; 2-Fluoropropiophenone; 2'-Fluoropropiophenone; 1-(2-fluorophenyl)propan-1-one; 2'-Fluoropropiophenone; 2'-Fluoropropiophenone 99%; 2′-Fluoropropiophenone; 2'-氟苯丙酮

Database IDs

• CAS Number: 446-22-0
• MDL Number: MFCD00009893
• Beilstein Number: 3235723
• PubChem SID: 160972768
• PubChem CID: 579399

CALCULATED PROPERTIES

• Acid pKa: 15.874596
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3741312
• LogD (pH = 7.4): 2.3741312
• Log P: 2.3741312
• Molar Refractivity: 41.3041 cm^3
• Polarizability: 15.56678 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale Yellow Oil
• Boiling Point: 89-91°C/12mm; 89-91°C/12mm; 95-99 °C/19 mmHg(lit.)
• Flash Point: 174.2 °F; 79 °C; 79°C; 79°C(174°F)
• Density: 1.102; 1.102 g/mL at 25 °C(lit.)
• Refractive Index: 1.504; 1.5043; 1.5045; n20/D 1.5043(lit.)
• Hydrophobicity(logP): 1.879

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95%; 98%; 99%
• Linear Formula: FC6H4C(O)C2H5

DETAILS

Sigma Aldrich - 290491

Packaging
2, 10 g in glass bottle