1-(4-fluorophenyl)propan-1-one

• ChemBase ID: 97219
• Molecular Formular: C9H9FO
• Molecular Mass: 152.1655632
• Monoisotopic Mass: 152.06374313
• SMILES: O=C(c1ccc(cc1)F)CC
• Canonical SMILES: CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C9H9FO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3
• InChIKey: QIJNVLLXIIPXQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)propan-1-one
• IUPAC Traditional name: 1-(4-fluorophenyl)propan-1-one
• Synonyms: 1-(4-Fluorophenyl)propan-1-one; 4'-Fluoropropiophenone; 1-(4-Fluorophenyl)propan-1-one; 4'-Fluoropropiophenone 98%; p-FLUOROPROPIOPHENONE; 4′-Fluoropropiophenone; 4'-氟苯丙酮

Database IDs

• CAS Number: 456-03-1
• EC Number: 207-255-9
• MDL Number: MFCD00000356
• Beilstein Number: 1210310
• PubChem SID: 162083830; 24847857
• PubChem CID: 68004

CALCULATED PROPERTIES

• Acid pKa: 16.73711
• 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: 15.564643 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100-102°C/22mm; 108°C/18mm
• Flash Point: 170.6 °F; 76°C; 76°C(168°F); 77 °C
• Density: 1.09 g/ml; 1.096; 1.096 g/mL at 25 °C(lit.)
• Refractive Index: 1.5059; 1.506; n20/D 1.5059(lit.)

Safety Information

• Storage Condition: 0°C
• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-37/38-41; 36/37/38
• Safety Statements: 26-37; 26-39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 97+%; 98%
• Linear Formula: FC6H4C(O)C2H5

DETAILS

MP Biomedicals - 02158144

1 ml = approx. 1.09 g

Sigma Aldrich - 128414

Packaging
5, 25 g in glass bottle