1-[2-fluoro-6-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase ID: 6729
• Molecular Formular: C9H6F4O
• Molecular Mass: 206.1369528
• Monoisotopic Mass: 206.03547769
• SMILES: c1ccc(c(c1C(F)(F)F)C(=O)C)F
• Canonical SMILES: CC(=O)c1c(F)cccc1C(F)(F)F
• InChI: InChI=1S/C9H6F4O/c1-5(14)8-6(9(11,12)13)3-2-4-7(8)10/h2-4H,1H3
• InChIKey: IYMYYQMPOBPRPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-fluoro-6-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[2-fluoro-6-(trifluoromethyl)phenyl]ethanone
• Synonyms: 2'-Fluoro-6'-(trifluoromethyl)acetophenone; 2′-Fluoro-6′-(trifluoromethyl)acetophenone; 2'-Fluoro-6'-(trifluoromethyl)acetophenone; 1-(2-Fluoro-6-(trifluoroMethyl)phenyl)ethanone; 2'-Fluoro-6'-(trifluoromethyl)acetophenone 98%; 2'-氟-6'-(三氟甲基)苯乙酮

Database IDs

• CAS Number: 174013-29-7
• MDL Number: MFCD00061249
• Beilstein Number: 9193675
• PubChem SID: 24861346; 160970036
• PubChem CID: 519414

CALCULATED PROPERTIES

• Acid pKa: 14.764326
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5514438
• LogD (pH = 7.4): 2.5514438
• Log P: 2.5514438
• Molar Refractivity: 42.6509 cm^3
• Polarizability: 15.147369 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 186.8 °F; 86 °C; 86°C; 86°C(186°F)
• Density: 1.326; 1.326 g/mL at 25 °C(lit.)
• Refractive Index: 1.4365; 1.4380; 1.439; n20/D 1.439(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: 98%
• Linear Formula: FC6H3(CF3)COCH3

DETAILS

Sigma Aldrich - 345733

Packaging
1 g in glass bottle