4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl prop-2-enoate

• ChemBase ID: 9118
• Molecular Formular: C10H9F9O3
• Molecular Mass: 348.1622888
• Monoisotopic Mass: 348.04079813
• SMILES: O=C(C=C)OCC(CC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O
• Canonical SMILES: C=CC(=O)OCC(CC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O
• InChI: InChI=1S/C10H9F9O3/c1-2-6(21)22-4-5(20)3-7(11,12)8(13,14)9(15,16)10(17,18)19/h2,5,20H,1,3-4H2
• InChIKey: MMZXPRQMECEMRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl prop-2-enoate
• IUPAC Traditional name: 4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl prop-2-enoate
• Synonyms: 3-(Perfluorobutyl)-2-hydroxypropyl acrylate; 4,4,5,5,6,6,7,7,7-Nonafluoro-2-hydroxyheptyl acrylate; 3-(Nonafluorobutyl)-2-hydroxypropyl acrylate 95%; 4,4,5,5,6,6,7,7,7-九氟-2-羟基庚基丙烯酸酯

Database IDs

• CAS Number: 98573-25-2
• MDL Number: MFCD00236105
• PubChem SID: 160972425
• PubChem CID: 2775810

CALCULATED PROPERTIES

• Acid pKa: 14.232141
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6091673
• LogD (pH = 7.4): 3.609167
• Log P: 3.6091673
• Molar Refractivity: 51.9289 cm^3
• Polarizability: 19.83143 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 89-90 °C/3 mmHg(lit.); 89-90°C/3mm
• Flash Point: 113 °C; 235.4 °F
• Density: 1.442; 1.442 g/mL at 25 °C(lit.)
• Refractive Index: 1.353; n20/D 1.369(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: 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: 96%; 97%
• Contains: 0.01% 4-tert-butylcatechol as inhibitor
• Linear Formula: H2C=CHCO2CH2CH(OH)CH2(CF2)3CF3