3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptan-2-yl 2-methylprop-2-enoate

• ChemBase ID: 143798
• Molecular Formular: C15H18F6O3
• Molecular Mass: 360.2920392
• Monoisotopic Mass: 360.11601376
• SMILES: CC(=C)C(=O)OC1C2CCC(C2)C1CC(C(F)(F)F)(C(F)(F)F)O
• Canonical SMILES: CC(=C)C(=O)OC1C2CCC(C1CC(C(F)(F)F)(C(F)(F)F)O)C2
• InChI: InChI=1S/C15H18F6O3/c1-7(2)12(22)24-11-9-4-3-8(5-9)10(11)6-13(23,14(16,17)18)15(19,20)21/h8-11,23H,1,3-6H2,2H3
• InChIKey: VRGGMPGFYAQUIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptan-2-yl 2-methylprop-2-enoate
• IUPAC Traditional name: 3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptan-2-yl 2-methylprop-2-enoate
• Synonyms: 3-[3,3,3-Trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-yl methacrylate; HFA monomer; 2-[(1′,1′,1′-Trifluoro-2′-(trifluoromethyl)-2′-hydroxy)propyl]-3-norbornyl methacrylate; 3-[3,3,3-三氟-2-羟基-2-（三氟甲基）丙基]双环[2.2.1]-2-庚基甲基丙烯酸酯; HFA 单体; 2-[(1′,1′,1′-三氟-2′-(三氟甲基)-2′-羧基)丙基]-3-降冰片基 甲基丙烯酸酯

Database IDs

• CAS Number: 824411-04-3
• PubChem SID: 162238015
• PubChem CID: 58999857

CALCULATED PROPERTIES

• Acid pKa: 7.980564
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.115852
• LogD (pH = 7.4): 4.0161033
• Log P: 4.1172843
• Molar Refractivity: 71.5101 cm^3
• Polarizability: 27.137783 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-50 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• German water hazard class: 1

Product Information

• Purity: >97%
• Empirical Formula (Hill Notation): C15H18F6O3

DETAILS

Sigma Aldrich - 733660

Packaging
1, 5 g in glass bottle