1-(4-fluorophenyl)propan-2-one

• ChemBase ID: 8338
• Molecular Formular: C9H9FO
• Molecular Mass: 152.1655632
• Monoisotopic Mass: 152.06374313
• SMILES: Fc1ccc(cc1)CC(=O)C
• Canonical SMILES: CC(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C9H9FO/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5H,6H2,1H3
• InChIKey: ZUEKIIWSVFBTCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)propan-2-one
• IUPAC Traditional name: 1-(4-fluorophenyl)propan-2-one
• Synonyms: 1-(p-Fluorophenyl)-2-propanone; (4-Fluorophenyl)acetone; (p-Fluorophenyl)acetone; 1-(4-Fluorophenyl)-2-propanone; 3-(4-Fluorophenyl)-2-propanone; 4-Fluorobenzyl Methyl Ketone; p-Fluorobenzyl Methyl Ketone; (4-Fluorophenyl)acetone; 4-Fluorophenylacetone; 1-(4-fluorophenyl)propan-2-one; 4-Fluorophenylacetone; 1-(4-Fluorophenyl)propan-2-one; 4-Fluorophenylacetone 98%; (4-Fluorophenyl)acetone; β-D-Gal-(1→4)-α-D-Glc; U - α-Lactose; 4-氟苯乙酮; 4-氟苯基丙酮; α-乳糖 一水合物; 4-O-β-D-吡喃半乳糖基-α-D-葡萄糖; 乳糖; α-乳糖

Database IDs

• CAS Number: 5989-81-1; 459-03-0
• EC Number: 207-284-7
• MDL Number: MFCD00000362
• Beilstein Number: 1936697
• PubChem SID: 160971645; 24870836; 24852568
• PubChem CID: 521187

CALCULATED PROPERTIES

• Acid pKa: 15.544569
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0833216
• LogD (pH = 7.4): 2.0833216
• Log P: 2.0833216
• Molar Refractivity: 41.1331 cm^3
• Polarizability: 15.583331 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 106-107 °C/18 mmHg(lit.); 106-107°C/18mm; 106-107°C/18mm
• Flash Point: 195.8 °F; 91 °C; 91°C; 91°C(195°F)
• Density: 1.11; 1.139; 1.139 g/mL at 25 °C(lit.)
• Refractive Index: 1.4958; n20/D 1.496; n20/D 1.496(lit.)
• Hydrophobicity(logP): 1.573

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false; 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0% (GC); 95%; 97%; 98%; 99%
• Grade: purum
• Linear Formula: FC6H4CH2COCH3

DETAILS

Sigma Aldrich - 209457

Packaging
10 g in glass bottle

Toronto Research Chemicals - F595205

A haloarylacetone derivative used in a study of reversed enantiopreference of an ω-transaminase by a single-point mutation.

REFERENCES

• Svedendahl, M. et al.: ChemCatChem, 2, 976 (2010)