4-(trifluoromethyl)phenyl butanoate

• ChemBase ID: 67510
• Molecular Formular: C11H11F3O2
• Molecular Mass: 232.1990496
• Monoisotopic Mass: 232.07111425
• SMILES: C(=O)(CCC)Oc1ccc(cc1)C(F)(F)F
• Canonical SMILES: CCCC(=O)Oc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C11H11F3O2/c1-2-3-10(15)16-9-6-4-8(5-7-9)11(12,13)14/h4-7H,2-3H2,1H3
• InChIKey: IDGYDYQFJMGMOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)phenyl butanoate
• IUPAC Traditional name: 4-(trifluoromethyl)phenyl butanoate
• Synonyms: Ethyl 4-(trifluoromethyl)phenyl acetate

Database IDs

• CAS Number: 721-63-1
• PubChem SID: 162033245
• PubChem CID: 20468365

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6034598
• LogD (pH = 7.4): 3.6034598
• Log P: 3.6034598
• Molar Refractivity: 52.392 cm^3
• Polarizability: 19.619715 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%