ethyl 4,4,4-trifluoro-3-hydroxybutanoate

• ChemBase ID: 9935
• Molecular Formular: C6H9F3O3
• Molecular Mass: 186.1290696
• Monoisotopic Mass: 186.05037881
• SMILES: O(CC)C(=O)CC(O)C(F)(F)F
• Canonical SMILES: CCOC(=O)CC(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
• InChIKey: ZWEDFBKLJILTMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,4,4-trifluoro-3-hydroxybutanoate
• IUPAC Traditional name: ethyl 4,4,4-trifluoro-3-hydroxybutanoate
• Synonyms: Ethyl 3-hydroxy-4,4,4-trifluorobutyrate; ethyl 4,4,4-trifluoro-3-hydroxybutanoate; Ethyl 3-hydroxy-4,4,4-trifluorobutyrate; 3-Hydroxy-4,4,4-trifluorobutyric acid ethyl ester; Ethyl 3-hydroxy-4,4,4-trifluorobutanoate 97%; 3-羟基-4,4,4-三氟丁酸乙酯

Database IDs

• CAS Number: 372-30-5
• MDL Number: MFCD00040842
• Beilstein Number: 1708105
• PubChem SID: 160973242
• PubChem CID: 136210

CALCULATED PROPERTIES

• Acid pKa: 11.1448765
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7139833
• 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

PROPERTIES

Physical Property

• Melting Point: 23°C; 23°C
• Boiling Point: 90-91°C/50mm; 90-91°C/50mm
• Refractive Index: 1.3720; 1.374; 1.3740
• Hydrophobicity(logP): 1.124

Safety Information

• Storage Warning: Flammable; IRRITANT, FLAMMABLE
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 95%; 97%; 98%