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

• ChemBase ID: 97507
• Molecular Formular: C8H11F3O2S
• Molecular Mass: 228.2319496
• Monoisotopic Mass: 228.04318525
• SMILES: S1CCCC1CC(C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)C(C(F)(F)F)CC1CCCS1
• InChI: InChI=1S/C8H11F3O2S/c9-8(10,11)6(7(12)13)4-5-2-1-3-14-5/h5-6H,1-4H2,(H,12,13)
• InChIKey: WZMDICHYPNRSDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-2-(thiolan-2-ylmethyl)propanoic acid
• IUPAC Traditional name: 3,3,3-trifluoro-2-(thiolan-2-ylmethyl)propanoic acid
• Synonyms: 3,3,3-Trifluoro-3-[(2-tetrahydrothienyl)methyl]propionic acid; 3,3,3-Trifluoro-2-(tetrahydrothien-2-ylmethyl)propanoic acid; 3,3,3-三氟-3-[(2-四氢噻吩基)甲基]丙酸

Database IDs

• CAS Number: 480438-83-3
• MDL Number: MFCD03427208
• PubChem SID: 162084114; 24879625
• PubChem CID: 2734843

CALCULATED PROPERTIES

• Acid pKa: 4.022969
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8014392
• LogD (pH = 7.4): -0.85682744
• Log P: 2.2888808
• Molar Refractivity: 47.2965 cm^3
• Polarizability: 17.869797 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 235 °C(lit.); 235°C
• Flash Point: >110°C
• Density: 1.376; 1.376 g/mL at 25 °C(lit.)
• Refractive Index: 1.462; n20/D >1.4620(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

• Linear Formula: C4SH7CH2CH(CF3)COOH

DETAILS

Sigma Aldrich - 559628

Packaging
1 g in glass bottle