1-[3-fluoro-5-(trifluoromethyl)phenyl]propan-1-one

• ChemBase ID: 6720
• Molecular Formular: C10H8F4O
• Molecular Mass: 220.1635328
• Monoisotopic Mass: 220.05112776
• SMILES: c1(cc(cc(c1)C(=O)CC)F)C(F)(F)F
• Canonical SMILES: CCC(=O)c1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C10H8F4O/c1-2-9(15)6-3-7(10(12,13)14)5-8(11)4-6/h3-5H,2H2,1H3
• InChIKey: KEAIAOPGXGEINJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-fluoro-5-(trifluoromethyl)phenyl]propan-1-one
• IUPAC Traditional name: 1-[3-fluoro-5-(trifluoromethyl)phenyl]propan-1-one
• Synonyms: 3'-Fluoro-5'-(trifluoromethyl)propiophenone; 3'-Fluoro-5'-(trifluoromethyl)propiophenone 97%; 3'-Fluoro-5'-(trifluoromethyl)propiophenone; 3-氟-5-(三氟甲基)苯丙酮

Database IDs

• CAS Number: 207974-20-7
• MDL Number: MFCD00061262
• PubChem SID: 160970027
• PubChem CID: 605677

CALCULATED PROPERTIES

• Acid pKa: 16.311714
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2519796
• LogD (pH = 7.4): 3.2519796
• Log P: 3.2519796
• Molar Refractivity: 47.2778 cm^3
• Polarizability: 16.91933 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.45; 1.4500

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 97%