5-phenyl-3-(trifluoromethyl)oxolan-2-one

• ChemBase ID: 98749
• Molecular Formular: C11H9F3O2
• Molecular Mass: 230.1831696
• Monoisotopic Mass: 230.05546419
• SMILES: O1C(=O)C(CC1c1ccccc1)C(F)(F)F
• Canonical SMILES: FC(C1CC(OC1=O)c1ccccc1)(F)F
• InChI: InChI=1S/C11H9F3O2/c12-11(13,14)8-6-9(16-10(8)15)7-4-2-1-3-5-7/h1-5,8-9H,6H2
• InChIKey: VMFJOFAAYDXZBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-3-(trifluoromethyl)oxolan-2-one
• IUPAC Traditional name: 5-phenyl-3-(trifluoromethyl)oxolan-2-one
• Synonyms: gamma-Phenyl-alpha-(trifluoromethyl)-gamma-butyrolactone; γ-Phenyl-α-(trifluoromethyl)-γ-butyrolactone,mixture of cis and trans; γ-苯基-α-(三氟甲基)-γ-丁内酯，顺反异构体混合物

Database IDs

• CAS Number: 241819-52-3
• MDL Number: MFCD00798461
• PubChem SID: 24873786; 162085120
• PubChem CID: 2734016

CALCULATED PROPERTIES

• Acid pKa: 16.716816
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.841205
• LogD (pH = 7.4): 2.841205
• Log P: 2.841205
• Molar Refractivity: 50.0979 cm^3
• Polarizability: 18.96207 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61-64 °C(lit.)

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H9F3O2

DETAILS

Sigma Aldrich - 514977

Packaging
1 g in glass bottle