1-[3-methyl-5-(trifluoromethoxy)phenyl]ethan-1-one

• ChemBase ID: 296858
• Molecular Formular: C10H9F3O2
• Molecular Mass: 218.1724696
• Monoisotopic Mass: 218.05546419
• SMILES: Cc1cc(cc(c1)OC(F)(F)F)C(=O)C
• Canonical SMILES: Cc1cc(cc(c1)C(=O)C)OC(F)(F)F
• InChI: InChI=1S/C10H9F3O2/c1-6-3-8(7(2)14)5-9(4-6)15-10(11,12)13/h3-5H,1-2H3
• InChIKey: GETBQKMSVSZNJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-methyl-5-(trifluoromethoxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-methyl-5-(trifluoromethoxy)phenyl]ethanone
• Synonyms: 3'-Methyl-5'-(trifluoromethoxy)acetophenone; 3'-甲基-5'-(三氟甲氧基)苯乙酮, JRD

Database IDs

• MDL Number: MFCD09025377
• PubChem SID: 180682389
• PubChem CID: 46737544

CALCULATED PROPERTIES

• Acid pKa: 15.939696
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4754262
• LogD (pH = 7.4): 3.4754262
• Log P: 3.4754262
• Molar Refractivity: 44.5723 cm^3
• Polarizability: 17.758314 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4585

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37-60
• TSCA Listed: 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%