1-(2-fluorophenyl)ethan-1-one

• ChemBase ID: 7758
• Molecular Formular: C8H7FO
• Molecular Mass: 138.1389832
• Monoisotopic Mass: 138.04809306
• SMILES: c1ccc(c(c1)C(=O)C)F
• Canonical SMILES: CC(=O)c1ccccc1F
• InChI: InChI=1S/C8H7FO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,1H3
• InChIKey: QMATYTFXDIWACW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-fluorophenyl)ethanone
• Synonyms: 1-(2-Fluorophenyl)ethanone; 2′-Fluoroacetophenone; 2'-Fluoroacetophenone; 1-(2-Fluorophenyl)ethan-1-one; 2'-Fluoroacetophenone 97%; 2'-Fluoroacetophenone; 邻氟苯乙酮; 2'-氟苯乙酮

Database IDs

• CAS Number: 445-27-2
• EC Number: 207-156-0
• MDL Number: MFCD00000320
• Beilstein Number: 2041344
• PubChem SID: 24851072; 160971065; 24870161
• PubChem CID: 96744

CALCULATED PROPERTIES

• Acid pKa: 15.287416
• 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: 13.733698 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 187-189 °C(lit.); 187-189°C; 63°C/9mm; 82-83°C/10mm
• Flash Point: 143.6 °F; 61°C; 61°C(141°F); 62 °C
• Density: 1.121; 1.137; 1.137 g/mL at 20 °C(lit.)
• Refractive Index: 1.5075; n20/D 1.507(lit.); n20/D 1.509

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• 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: ≥97.0% (GC); 97%
• Grade: purum
• Linear Formula: FC6H4COCH3

DETAILS

Apollo Scientific Ltd - PC3360

Reaction of o-fluoroketones with guanidine carbonate affords 2-amino-4-alkyl- & 2- amino-4-arylquinazolines.

Sigma Aldrich - 183717

Packaging
5 g in glass bottle