ethyl (3R)-4,4,4-trifluoro-3-hydroxybutanoate

• ChemBase ID: 150851
• Molecular Formular: C6H9F3O3
• Molecular Mass: 186.1290696
• Monoisotopic Mass: 186.05037881
• SMILES: CCOC(=O)C[C@H](C(F)(F)F)O
• Canonical SMILES: CCOC(=O)C[C@H](C(F)(F)F)O
• InChI: InChI=1S/C6H9F3O3/c1-2-12-5(11)3-4(10)6(7,8)9/h4,10H,2-3H2,1H3/t4-/m1/s1
• InChIKey: ZWEDFBKLJILTMC-SCSAIBSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (3R)-4,4,4-trifluoro-3-hydroxybutanoate
• IUPAC Traditional name: ethyl (3R)-4,4,4-trifluoro-3-hydroxybutanoate
• Synonyms: Ethyl (R)-(+)-4,4,4-trifluoro-3-hydroxybutyrate; (R)-(+)-4,4,4-三氟-3-羟基丁酸乙酯

Database IDs

• CAS Number: 85571-85-3
• MDL Number: MFCD00134428
• PubChem SID: 162245011; 24863464
• PubChem CID: 1810277

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.7139062
• Log P: 0.7139843
• Molar Refractivity: 33.6833 cm^3
• Polarizability: 12.952986 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.1448765
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7139833

PROPERTIES

Physical Property

• Boiling Point: 88-90 °C/21 mmHg(lit.)
• Flash Point: 186.8 °F; 86 °C
• Density: 1.259 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.375(lit.)
• Optical Rotation: [α]24/D +14.0°, c = 1 in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 99%
• Linear Formula: CF3CH(OH)CH2CO2C2H5

DETAILS

Sigma Aldrich - 376795

Packaging
1 g in glass bottle