1-[2-methyl-3-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase ID: 297072
• Molecular Formular: C10H9F3O
• Molecular Mass: 202.1730696
• Monoisotopic Mass: 202.06054957
• SMILES: Cc1c(cccc1C(F)(F)F)C(=O)C
• Canonical SMILES: CC(=O)c1cccc(c1C)C(F)(F)F
• InChI: InChI=1S/C10H9F3O/c1-6-8(7(2)14)4-3-5-9(6)10(11,12)13/h3-5H,1-2H3
• InChIKey: CTVIRJUXTNXDAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-methyl-3-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[2-methyl-3-(trifluoromethyl)phenyl]ethanone
• Synonyms: 2'-Methyl-3'-(trifluoromethyl)acetophenone; 2'-甲基-3'-(三氟甲基)苯乙酮, JRD

Database IDs

• MDL Number: MFCD09832283
• PubChem SID: 180682603
• PubChem CID: 46737515

CALCULATED PROPERTIES

• Acid pKa: 16.087929
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9221632
• LogD (pH = 7.4): 2.9221632
• Log P: 2.9221632
• Molar Refractivity: 47.4757 cm^3
• Polarizability: 16.9741 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4698

Safety Information

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

Product Information

• Purity: 97%