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

• ChemBase ID: 6718
• Molecular Formular: C9H6F4O
• Molecular Mass: 206.1369528
• Monoisotopic Mass: 206.03547769
• SMILES: c1(cc(cc(c1)C(=O)C)F)C(F)(F)F
• Canonical SMILES: Fc1cc(cc(c1)C(F)(F)F)C(=O)C
• InChI: InChI=1S/C9H6F4O/c1-5(14)6-2-7(9(11,12)13)4-8(10)3-6/h2-4H,1H3
• InChIKey: BDIYAWLPLVWTJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-fluoro-5-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone
• Synonyms: 3'-Fluoro-5'-(trifluoromethyl)acetophenone; 1-[3-Fluoro-5-(trifluoromethyl)phenyl]ethan-1-one; 3-Acetyl-5-fluorobenzotrifluoride; 3'-Fluoro-5'-(trifluoromethyl)acetophenone 98%; 3'-Fluoro-5'-(trifluoromethyl)acetophenone; 3'-氟-5'-(三氟甲基)苯乙酮

Database IDs

• CAS Number: 202664-54-8
• MDL Number: MFCD00061250
• PubChem SID: 160970025
• PubChem CID: 2737534

CALCULATED PROPERTIES

• Acid pKa: 15.724867
• 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: 15.145087 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.449; 1.4490

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%; 98%