1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-isocyanatodecane

• ChemBase ID: 142028
• Molecular Formular: C11H4F17NO
• Molecular Mass: 489.1284144
• Monoisotopic Mass: 489.00214349
• SMILES: C(CN=C=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: O=C=NCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C11H4F17NO/c12-4(13,1-2-29-3-30)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h1-2H2
• InChIKey: XBIIIDIAZYSZBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-isocyanatodecane
• IUPAC Traditional name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-isocyanatodecane
• Synonyms: 1H,1H,2H,2H-Perfluorodecyl isocyanate; 2-(Perfluorooctyl)ethyl isocyanate; 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl isocyanate; 1H,1H,2H,2H-全氟癸基异氰酸酯; 2-(全氟辛基)乙基异氰酸酯; 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-十七氟癸基异氰酸酯

Database IDs

• CAS Number: 142010-50-2
• MDL Number: MFCD03788350
• PubChem SID: 162236259; 24850659
• PubChem CID: 16211398

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.087279
• LogD (pH = 7.4): 6.087279
• Log P: 6.087279
• Molar Refractivity: 55.9161 cm^3
• Polarizability: 21.670628 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 26-31 °C
• Boiling Point: 65 °C/0.5 mmHg
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-37/38-41-42
• Safety Statements: 22-26-36/37/39-45
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H318-H332-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0%
• Empirical Formula (Hill Notation): C11H4F17NO

DETAILS

Sigma Aldrich - 18486

Packaging
1, 5 g in poly bottle
Legal Information
Product of Fluorous Technologies, Inc. Use of this compound may be protected by U.S. patents 6,156,896; 5,859,247; 5,777,121 and 6,673,539.