1,1,1,3,3,3-hexafluoropropan-2-yl prop-2-enoate

• ChemBase ID: 6510
• Molecular Formular: C6H4F6O2
• Molecular Mass: 222.0851792
• Monoisotopic Mass: 222.01154869
• SMILES: O(C(C(F)(F)F)C(F)(F)F)C(=O)C=C
• Canonical SMILES: C=CC(=O)OC(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C6H4F6O2/c1-2-3(13)14-4(5(7,8)9)6(10,11)12/h2,4H,1H2
• InChIKey: MNSWITGNWZSAMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,3,3,3-hexafluoropropan-2-yl prop-2-enoate
• IUPAC Traditional name: 1,1,1,3,3,3-hexafluoropropan-2-yl prop-2-enoate
• Synonyms: 1,1,1,3,3,3-Hexafluoroisopropyl acrylate; Acrylic acid 1,1,1,3,3,3-hexafluoroisopropyl ester; 1,1,1,3,3,3-Hexafluoroisopropyl acrylate 98%; HFiPA; 1,1,1,3,3,3-Hexafluoroisopropyl acrylate; 1,1,1,3,3,3-六氟异丙基丙烯酸酯

Database IDs

• CAS Number: 2160-89-6
• EC Number: 218-479-1
• MDL Number: MFCD00040104
• Beilstein Number: 2094742
• PubChem SID: 160969817; 24862783
• PubChem CID: 75096

CALCULATED PROPERTIES

• Acid pKa: 15.017309
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8821342
• LogD (pH = 7.4): 2.8821342
• Log P: 2.8821342
• Molar Refractivity: 32.6309 cm^3
• Polarizability: 12.086484 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 74°C; 81-82°C; 84°C
• Flash Point: 10 °C; 17°C; 17°C(62°F); 50 °F
• Density: 1.33 g/mL at 25 °C(lit.); 1.330; 1.337; 1.370
• Refractive Index: 1.319; 1.3190; n20/D 1.319(lit.)
• Vapor Pressure: 1.22 psi ( 20 °C)

Safety Information

• Storage Warning: Flammable/Irritant; IRRITANT, FLAMMABLE
• European Hazard Symbols: Flammable (F); Nature polluting (N); Irritant (Xi)
• UN Number: 3272; UN3272
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-36/37/38-51/53
• Safety Statements: 16-26-28-61; 26-28-61
• TSCA Listed: true; 是
• GHS Pictograms: GHS02; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335-H411; H225-H315-H319-H335-H411-H401
• GHS Precautionary statements: P210-P261-P273-P305 + P351 + P338; P210-P273-P302+P352
• RID/ADR: UN 3272 3/PG 2

Product Information

• Purity: 98+%, stab. with 50ppm 4-methoxyphenol; 99%
• Linear Formula: H2C=CHCO2CH(CF3)2

DETAILS

Sigma Aldrich - 367656

Packaging
5 g in glass bottle