1-(4-fluorophenyl)ethan-1-one

• ChemBase ID: 7756
• Molecular Formular: C8H7FO
• Molecular Mass: 138.1389832
• Monoisotopic Mass: 138.04809306
• SMILES: c1c(ccc(c1)C(=O)C)F
• Canonical SMILES: CC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C8H7FO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3
• InChIKey: ZDPAWHACYDRYIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 4-fluoroacetophenone
• Synonyms: 4′-Fluoroacetophenone; 1-(4-fluorophenyl)ethanone; 4'-Fluoroacetophenone 97%; 4'-Fluoroacetophenone; 4'-Fluoroacetophenone; 1-(4-Fluorophenyl)ethan-1-one; 4'-Fluoroacetophenone 99%; p-FLUOROACETOPHENONE; 对氟苯乙酮; 4'-氟苯乙酮

Database IDs

• CAS Number: 403-42-9
• EC Number: 206-960-9
• MDL Number: MFCD00000354
• Beilstein Number: 386013
• PubChem SID: 24894836; 160971063; 24870188
• PubChem CID: 9828

CALCULATED PROPERTIES

• Acid pKa: 16.150208
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6735953
• LogD (pH = 7.4): 1.6735953
• Log P: 1.6735953
• Molar Refractivity: 36.6772 cm^3
• Polarizability: 13.731581 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 4°C; 4°C
• Boiling Point: 194-196°C; 194-196°C; 196 °C(lit.); 196°C; 77-78 °C/10 mmHg(lit.)
• Flash Point: 159.8 °F; 71 °C; 71°C; 71°C(159°F)
• Density: 1.138; 1.138 g/mL at 25 °C(lit.); 1.14 g/ml; 1.141; 1.143 g/mL at 20 °C(lit.)
• Refractive Index: 1.511; 1.5110; n20/D 1.510; n20/D 1.511(lit.)

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 23-26-37-60; 26; S:20-25-26-37/39
• TSCA Listed: true; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (GC); 97%; 98%; 99%
• Grade: purum
• Linear Formula: FC6H4COCH3
• Empirical Formula (Hill Notation): C8H7FO

DETAILS

MP Biomedicals - 02158069

1 ml = approx. 1.14 g

MP Biomedicals - 05213864

MP Biomedicals Rare Chemical collection

Sigma Aldrich - F3207

Packaging
25, 100 g in glass bottle