1-(2,3,4,5-tetrafluorophenyl)ethan-1-one

• ChemBase ID: 99188
• Molecular Formular: C8H4F4O
• Molecular Mass: 192.1103728
• Monoisotopic Mass: 192.01982763
• SMILES: Fc1c(cc(c(c1F)F)C(=O)C)F
• Canonical SMILES: CC(=O)c1cc(F)c(c(c1F)F)F
• InChI: InChI=1S/C8H4F4O/c1-3(13)4-2-5(9)7(11)8(12)6(4)10/h2H,1H3
• InChIKey: JYKCLBMVRLLJCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3,4,5-tetrafluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(2,3,4,5-tetrafluorophenyl)ethanone
• Synonyms: 1-(2,3,4,5-Tetrafluorophenyl)ethan-1-one; 2',3',4',5'-Tetrafluoroacetophenone 99%; 2′,3′,4′,5′-Tetrafluoroacetophenone; 2′,3′,4′,5′-四氟苯乙酮

Database IDs

• CAS Number: 66286-21-3
• MDL Number: MFCD00134310
• PubChem SID: 162085478; 24862607
• PubChem CID: 4581823

CALCULATED PROPERTIES

• Acid pKa: 14.9348135
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.101701
• LogD (pH = 7.4): 2.101701
• Log P: 2.101701
• Molar Refractivity: 37.3264 cm^3
• Polarizability: 13.30159 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 83-84 °C/20 mmHg(lit.); 83-84°C/20mm
• Flash Point: 156.2 °F; 69 °C; 69°C
• Density: 1.408; 1.408 g/mL at 25 °C(lit.)
• Refractive Index: 1.453; n20/D 1.453(lit.)

Safety Information

• Storage Warning: Toxic/Harmful/Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 23-26-28-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: 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: HC6F4COCH3