2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl prop-2-enoate

• ChemBase ID: 7696
• Molecular Formular: C10H6F12O2
• Molecular Mass: 386.1342784
• Monoisotopic Mass: 386.01761807
• SMILES: C(C(C(C(C(C(COC(=O)C=C)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: C=CC(=O)OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C10H6F12O2/c1-2-4(23)24-3-6(13,14)8(17,18)10(21,22)9(19,20)7(15,16)5(11)12/h2,5H,1,3H2
• InChIKey: QJEJDNMGOWJONG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl prop-2-enoate
• IUPAC Traditional name: 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl prop-2-enoate
• Synonyms: 2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptyl acrylate; 1H,1H,7H-Perfluoroheptyl acrylate 98%; 1H,1H,7H-Dodecafluoroheptyl acrylate; DFHA; 2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptyl acrylate; Acrylic acid 1H,1H,7H-dodecafluoroheptyl ester; 1H,1H,7H-Dodecafluoroheptyl acrylate; 1H,1H,7H-十二氟庚基丙烯酸酯

Database IDs

• CAS Number: 2993-85-3
• EC Number: 221-064-8
• MDL Number: MFCD00080746
• Beilstein Number: 3563773
• PubChem SID: 24871004; 160971003
• PubChem CID: 76340

CALCULATED PROPERTIES

• Acid pKa: 19.78678
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.881724
• LogD (pH = 7.4): 4.881724
• Log P: 4.881724
• Molar Refractivity: 49.9609 cm^3
• Polarizability: 19.355474 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 197 °C(lit.); 197°C; 78-79°C/6mm
• Flash Point: 101°C; 101°C(213°F); 102 °C; 215.6 °F
• Density: 1.581; 1.581 g/mL at 25 °C(lit.)
• Refractive Index: 1.3410; 1.342; 1.3420; n20/D 1.342(lit.)

Safety Information

• Storage Warning: IRRITANT, KEEP COLD; Irritant/Keep Cold
• RTECS: UD3340500
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: UN3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 36/37/38; 36/37/38-51/53
• Safety Statements: 26-28-61; 26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H411-H401
• GHS Precautionary statements: P261-P305 + P351 + P338; P273-P305+P351+P338-P302+P352
• 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%, stab. with 50ppm 4-methoxyphenol; 98%
• Contains: 100 ppm 4-tert-butylcatechol as inhibitor
• Linear Formula: H2C=CHCO2CH2(CF2)5CHF2

DETAILS

Apollo Scientific Ltd - PC3132

Inhibited

Sigma Aldrich - 474428

Packaging
5 mL in glass bottle