1-(2,4,5-trifluorophenyl)ethan-1-one

• ChemBase ID: 7730
• Molecular Formular: C8H5F3O
• Molecular Mass: 174.1199096
• Monoisotopic Mass: 174.02924944
• SMILES: c1(c(cc(c(c1)C(=O)C)F)F)F
• Canonical SMILES: Fc1cc(C(=O)C)c(cc1F)F
• InChI: InChI=1S/C8H5F3O/c1-4(12)5-2-7(10)8(11)3-6(5)9/h2-3H,1H3
• InChIKey: GVTLJUZWNNFHMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4,5-trifluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(2,4,5-trifluorophenyl)ethanone
• Synonyms: 1-(2,4,5-Trifluorophenyl)ethan-1-one; 2',4',5'-Trifluoroacetophenone 99%; 2′,4′,5′-Trifluoroacetophenone; 2',4',5'-Trifluoroacetophenone; 2',4',5'-Trifluoroacetophenone; 2′,4′,5′-三氟苯乙酮; 2',4',5'-三氟苯乙酮

Database IDs

• CAS Number: 129322-83-4
• MDL Number: MFCD00061193
• PubChem SID: 160971037; 24860861
• PubChem CID: 594417

CALCULATED PROPERTIES

• Acid pKa: 15.120852
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9589992
• LogD (pH = 7.4): 1.9589992
• Log P: 1.9589992
• Molar Refractivity: 37.11 cm^3
• Polarizability: 13.375066 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -7°C
• Boiling Point: 76-79°C; 76-79°C/13mm
• Flash Point: 159.8 °F; 71 °C; 71°C; 71°C(160°F)
• Density: 1.331; 1.331 g/mL at 25 °C(lit.); 1.38
• Refractive Index: 1.4665; 1.472; 1.4720; n20/D 1.472(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39; 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: 99%
• Linear Formula: F3C6H2COCH3

DETAILS

Sigma Aldrich - 340804

Packaging
1, 5 g in glass bottle