3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecyl 2-methylprop-2-enoate

• ChemBase ID: 98785
• Molecular Formular: C17H9F23O2
• Molecular Mass: 682.2154336
• Monoisotopic Mass: 682.02352859
• SMILES: O(CCC(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)C(=C)C
• Canonical SMILES: CC(=C)C(=O)OCCC(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C17H9F23O2/c1-5(2)6(41)42-4-3-7(18,19)9(21,22)11(25,26)13(29,30)15(33,34)14(31,32)12(27,28)10(23,24)8(20,16(35,36)37)17(38,39)40/h1,3-4H2,2H3
• InChIKey: PVMWMBHAEVDBQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecyl 2-methylprop-2-enoate
• IUPAC Traditional name: 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecyl 2-methylprop-2-enoate
• Synonyms: 2-(Perfluoro-9-methyldecyl)ethyl methacrylate 97%; 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-Eicosafluoro-11-(trifluoromethyl)dodecyl methacrylate; 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-二十氟-11-(三氟甲基)十二烷基甲基丙烯酸酯

Database IDs

• CAS Number: 74256-14-7
• EC Number: 277-789-5
• MDL Number: MFCD00236102
• PubChem SID: 24870987; 162085150
• PubChem CID: 2776206

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 9.277888
• LogD (pH = 7.4): 9.277888
• Log P: 9.277888
• Molar Refractivity: 83.2736 cm^3
• Polarizability: 32.222214 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 28-32 °C(lit.)
• Boiling Point: 110-111 °C/2 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• Storage Warning: Flammable/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%
• Contains: 100 ppm 4-tert-butylcatechol as inhibitor
• Linear Formula: H2C=C(CH3)CO2CH2CH2(CF2)8CF(CF3)2

DETAILS

Sigma Aldrich - 474312

Packaging
5 g in glass bottle