4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl 2-methylprop-2-enoate

• ChemBase ID: 10293
• Molecular Formular: C11H11F9O3
• Molecular Mass: 362.1888688
• Monoisotopic Mass: 362.05644819
• SMILES: C(C(C(C(CC(COC(=O)C(=C)C)O)(F)F)(F)F)(F)F)(F)(F)F
• Canonical SMILES: OC(CC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)COC(=O)C(=C)C
• InChI: InChI=1S/C11H11F9O3/c1-5(2)7(22)23-4-6(21)3-8(12,13)9(14,15)10(16,17)11(18,19)20/h6,21H,1,3-4H2,2H3
• InChIKey: BCTGGJURYOEMFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl 2-methylprop-2-enoate
• IUPAC Traditional name: 4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl 2-methylprop-2-enoate
• Synonyms: 3-(Nonafluorobutyl)-2-hydroxypropyl methacrylate; 3-(Perfluorobutyl)-2-hydroxypropyl methacrylate

Database IDs

• CAS Number: 36915-03-4
• MDL Number: MFCD02183553
• PubChem SID: 160973600
• PubChem CID: 2779093

CALCULATED PROPERTIES

• Acid pKa: 14.232126
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.004718
• LogD (pH = 7.4): 4.004718
• Log P: 4.004718
• Molar Refractivity: 56.286 cm^3
• Polarizability: 21.52229 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 73-75°C/0.8mm

Safety Information

• Storage Warning: Flammable/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%