1-[2-methoxy-5-(trifluoromethoxy)phenyl]ethan-1-one

• ChemBase ID: 296135
• Molecular Formular: C10H9F3O3
• Molecular Mass: 234.1718696
• Monoisotopic Mass: 234.05037881
• SMILES: COc1c(cc(cc1)OC(F)(F)F)C(=O)C
• Canonical SMILES: COc1ccc(cc1C(=O)C)OC(F)(F)F
• InChI: InChI=1S/C10H9F3O3/c1-6(14)8-5-7(16-10(11,12)13)3-4-9(8)15-2/h3-5H,1-2H3
• InChIKey: DQIRVWICHOCGCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-methoxy-5-(trifluoromethoxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[2-methoxy-5-(trifluoromethoxy)phenyl]ethanone
• Synonyms: 2'-Methoxy-5'-(trifluoromethoxy)acetophenone; 2'-甲氧基-5'-(三氟甲氧基)苯乙酮

Database IDs

• CAS Number: 468074-92-2
• MDL Number: MFCD08062375
• PubChem SID: 180681666
• PubChem CID: 24721660

CALCULATED PROPERTIES

• Acid pKa: 15.423981
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8043337
• LogD (pH = 7.4): 2.8043337
• Log P: 2.8043337
• Molar Refractivity: 45.9943 cm^3
• Polarizability: 18.60125 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-47°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%