5,5,5-trifluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pentyl 2-methylprop-2-enoate

• ChemBase ID: 143388
• Molecular Formular: C11H14F6O3
• Molecular Mass: 308.2174792
• Monoisotopic Mass: 308.08471363
• SMILES: CC(CC(C(F)(F)F)(C(F)(F)F)O)COC(=O)C(=C)C
• Canonical SMILES: CC(CC(C(F)(F)F)(C(F)(F)F)O)COC(=O)C(=C)C
• InChI: InChI=1S/C11H14F6O3/c1-6(2)8(18)20-5-7(3)4-9(19,10(12,13)14)11(15,16)17/h7,19H,1,4-5H2,2-3H3
• InChIKey: WNAVFWSIXYHORQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5,5-trifluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pentyl 2-methylprop-2-enoate
• IUPAC Traditional name: 5,5,5-trifluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pentyl 2-methylprop-2-enoate
• Synonyms: 5,5,5-Trifluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pentyl methacrylate; HFA monomer; 1,1,1-Trifluoro-2-(trifluoromethyl)-2-hydroxy-4-methyl-5-pentyl methacrylate; 5,5,5-三氟-4-羟基-2-甲基-4-（三氟甲基）戊基甲基丙烯酸酯; HFA 单体; 1,1,1-三氟-2-（三氟甲基）-2- 羟基-4-甲基-5-戊基 甲基丙烯酸酯

Database IDs

• CAS Number: 853064-87-6
• MDL Number: MFCD18252671
• PubChem SID: 162237608
• PubChem CID: 18443720

CALCULATED PROPERTIES

• Acid pKa: 7.9821067
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4522192
• LogD (pH = 7.4): 3.3527858
• Log P: 3.4536467
• Molar Refractivity: 57.1515 cm^3
• Polarizability: 21.425453 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: liquid
• Flash Point: >110 °C; >230 °F
• Density: 1.302 g/mL at 25 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: >97%
• Empirical Formula (Hill Notation): C11H14F6O3

DETAILS

Sigma Aldrich - 733695

Packaging
1, 5 g in glass bottle