3,3,3-trifluoro-2-(oxolan-2-ylmethyl)propanoic acid

• ChemBase ID: 97505
• Molecular Formular: C8H11F3O3
• Molecular Mass: 212.1663496
• Monoisotopic Mass: 212.06602887
• SMILES: O1CCCC1CC(C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)C(C(F)(F)F)CC1CCCO1
• InChI: InChI=1S/C8H11F3O3/c9-8(10,11)6(7(12)13)4-5-2-1-3-14-5/h5-6H,1-4H2,(H,12,13)
• InChIKey: FQJZEDBSHBNUMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-2-(oxolan-2-ylmethyl)propanoic acid
• IUPAC Traditional name: 3,3,3-trifluoro-2-(oxolan-2-ylmethyl)propanoic acid
• Synonyms: 3,3,3-Trifluoro-3-[(2-tetrahydrofuranyl)methyl]propionic acid, mixture of diastereomers; 3,3,3-Trifluoro-2-(tetrahydrofuran-2ylmethyl)propanoic acid; 3,3,3-三氟-(2-四氢呋喃甲基)丙酸（非对映异构体混合物）

Database IDs

• CAS Number: 480438-81-1
• MDL Number: MFCD03427206
• PubChem SID: 24879819; 162084112
• PubChem CID: 2734842

CALCULATED PROPERTIES

• Acid pKa: 3.8915436
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.112661004
• LogD (pH = 7.4): -1.7166936
• Log P: 1.5011846
• Molar Refractivity: 41.2697 cm^3
• Polarizability: 15.652645 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 253-254 °C(lit.)
• Density: 1.308 g/mL at 25 °C(lit.)
• Refractive Index: n20/D >1.4180(lit.)

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H11F3O3

DETAILS

Sigma Aldrich - 559377

Packaging
1 g in glass bottle