1-(2,3,6-trifluorophenyl)ethan-1-one

• ChemBase ID: 7727
• Molecular Formular: C8H5F3O
• Molecular Mass: 174.1199096
• Monoisotopic Mass: 174.02924944
• SMILES: c1cc(c(c(c1F)C(=O)C)F)F
• Canonical SMILES: Fc1ccc(c(c1F)C(=O)C)F
• InChI: InChI=1S/C8H5F3O/c1-4(12)7-5(9)2-3-6(10)8(7)11/h2-3H,1H3
• InChIKey: INDGVPJYDRJJPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3,6-trifluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(2,3,6-trifluorophenyl)ethanone
• Synonyms: 2',3',6'-Trifluoroacetophenone 97%; 2',3',6'-Trifluoroacetophenone; 2',3',6'-Trifluoroacetophenone; 2',3',6'-三氟苯乙酮

Database IDs

• CAS Number: 208173-22-2
• MDL Number: MFCD00070809
• PubChem SID: 160971034
• PubChem CID: 594247

CALCULATED PROPERTIES

• Acid pKa: 14.274123
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9589992
• LogD (pH = 7.4): 1.958999
• Log P: 1.9589992
• Molar Refractivity: 37.11 cm^3
• Polarizability: 13.377044 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.467; 1.4670

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: 97%