1-(3,4,5-trifluorophenyl)ethan-1-one

• ChemBase ID: 7729
• Molecular Formular: C8H5F3O
• Molecular Mass: 174.1199096
• Monoisotopic Mass: 174.02924944
• SMILES: c1(c(c(cc(c1)C(=O)C)F)F)F
• Canonical SMILES: CC(=O)c1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C8H5F3O/c1-4(12)5-2-6(9)8(11)7(10)3-5/h2-3H,1H3
• InChIKey: KXVIYAHOUAMVJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4,5-trifluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(3,4,5-trifluorophenyl)ethanone
• Synonyms: 1-(3,4,5-trifluorophenyl)ethan-1-one; 3',4',5'-Trifluoroacetophenone; 3',4',5'-Trifluoroacetophenone; 1-(3,4,5-Trifluorophenyl)ethan-1-one; 3',4',5'-Trifluoroacetophenone 97%; 3,4,5-Trifluoroacetophenone; 3',4',5'-三氟苯乙酮

Database IDs

• CAS Number: 220141-73-1
• EC Number: 000-000-0
• MDL Number: MFCD00083533
• PubChem SID: 160971036
• PubChem CID: 2776907

CALCULATED PROPERTIES

• Acid pKa: 15.723408
• 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: 13.371468 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100°C; >100°C(212°F)
• Refractive Index: 1.473; 1.4730
• Hydrophobicity(logP): 1.981

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%