2-methyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoic acid

• ChemBase ID: 100417
• Molecular Formular: C12H11F3O3
• Molecular Mass: 260.2091496
• Monoisotopic Mass: 260.06602887
• SMILES: OC(=O)C(CC(=O)c1cccc(c1)C(F)(F)F)C
• Canonical SMILES: OC(=O)C(CC(=O)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C12H11F3O3/c1-7(11(17)18)5-10(16)8-3-2-4-9(6-8)12(13,14)15/h2-4,6-7H,5H2,1H3,(H,17,18)
• InChIKey: CPFSOBKNKNLDCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoic acid
• IUPAC Traditional name: 2-methyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoic acid
• Synonyms: 2-Methyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoic acid; 2-Methyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butyric acid; 2-甲基-4-氧-4-[3-(三氟甲基)苯基]丁酸

Database IDs

• CAS Number: 66549-17-5
• MDL Number: MFCD04972251
• PubChem SID: 162086465
• PubChem CID: 12449520

CALCULATED PROPERTIES

• Acid pKa: 3.8950849
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1661576
• LogD (pH = 7.4): -0.43953285
• Log P: 2.7765908
• Molar Refractivity: 57.9023 cm^3
• Polarizability: 21.384352 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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%