3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl prop-2-enoate

• ChemBase ID: 7262
• Molecular Formular: C11H7F13O2
• Molecular Mass: 418.1513216
• Monoisotopic Mass: 418.02384632
• SMILES: C(C(C(C(C(C(CCOC(=O)C=C)(F)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)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C11H7F13O2/c1-2-5(25)26-4-3-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h2H,1,3-4H2
• InChIKey: VPKQPPJQTZJZDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl prop-2-enoate
• IUPAC Traditional name: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl prop-2-enoate
• Synonyms: 2-(Perfluorohex-1-yl)ethyl acrylate; 3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl prop-2-enoate; 1H,1H,2H,2H-perfluorooctyl acrylate; TFOA; 3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl acrylate; 1H,1H,2H,2H-Perfluorooctyl acrylate; 3,3,4,4,5,5,6,6,7,7,8,8,8-十三氟辛基丙烯酸酯

Database IDs

• CAS Number: 17527-29-6
• EC Number: 241-527-8
• MDL Number: MFCD00042351
• PubChem SID: 24870991; 160970569
• PubChem CID: 87149

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.6407876
• LogD (pH = 7.4): 5.6407876
• Log P: 5.6407876
• Molar Refractivity: 55.3024 cm^3
• Polarizability: 21.125418 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 76-80 °C/8 mmHg(lit.); 76-80°C/8mm
• Flash Point: 101°C; 102 °C; 215.6 °F
• Density: 1.554; 1.554 g/mL at 25 °C(lit.)
• Refractive Index: 1.336; 1.3380; n20/D 1.338(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: true
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%
• Contains: inhibitor
• Linear Formula: H2C=CHCO2CH2CH2(CF2)5CF3

DETAILS

Sigma Aldrich - 474347

Packaging
5, 25 mL in glass bottle