3,3,4,4,5,5,6,6,7,8,8,8-dodecafluoro-7-(trifluoromethyl)octyl prop-2-enoate

• ChemBase ID: 138357
• Molecular Formular: C12H7F15O2
• Molecular Mass: 468.158828
• Monoisotopic Mass: 468.02065276
• SMILES: C=CC(=O)OCCC(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: C=CC(=O)OCCC(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C12H7F15O2/c1-2-5(28)29-4-3-6(13,14)8(16,17)10(20,21)9(18,19)7(15,11(22,23)24)12(25,26)27/h2H,1,3-4H2
• InChIKey: UZNPGWWLKHTVQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,4,4,5,5,6,6,7,8,8,8-dodecafluoro-7-(trifluoromethyl)octyl prop-2-enoate
• IUPAC Traditional name: 3,3,4,4,5,5,6,6,7,8,8,8-dodecafluoro-7-(trifluoromethyl)octyl prop-2-enoate
• Synonyms: 3,3,4,4,5,5,6,6,7,8,8,8-Dodecafluoro-7-(trifluoromethyl)octyl acrylate; 3,3,4,4,5,5,6,6,7,8,8,8-十二氟-7-(三氟甲基)丙烯酸辛酯

Database IDs

• CAS Number: 50836-65-2
• MDL Number: MFCD00236111
• PubChem SID: 162232613; 24870996
• PubChem CID: 2776220

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.0797668
• LogD (pH = 7.4): 6.0797668
• Log P: 6.0797668
• Molar Refractivity: 60.2445 cm^3
• Polarizability: 23.015574 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 216 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.607 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.341(lit.)

Safety Information

• 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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Contains: 100 ppm 4-tert-butylcatechol as inhibitor
• Linear Formula: H2C=CHCO2CH2CH2(CF2)4CF(CF3)2