1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione

• ChemBase ID: 142027
• Molecular Formular: C19H10F17NO3
• Molecular Mass: 623.2604544
• Monoisotopic Mass: 623.03892293
• SMILES: c1ccc2c(c1)c(=O)oc(=O)n2CCCC(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=c1oc(=O)n(c2c1cccc2)CCCC(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/C19H10F17NO3/c20-12(21,6-3-7-37-9-5-2-1-4-8(9)10(38)40-11(37)39)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h1-2,4-5H,3,6-7H2
• InChIKey: JRKNOQQQWMFWME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione
• IUPAC Traditional name: 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-3,1-benzoxazine-2,4-dione
• Synonyms: 1-(1H,1H,2H,2H,3H,3H-Perfluoroundecyl)-3,1-benzoxazine-2,4(1H)-dione; 1-[3-(Perfluorooctyl)propyl]-3,1-benzoxazine-2,4(1H)-dione; 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecyl)-3,1-benzoxazine-2,4(1H)-dione; 1-(1H,1H,2H,2H,3H,3H-全氟十一烷基)-3,1-苯并噁嗪-2,4(1H)-二酮; 1-[3-(全氟辛基)丙基]-3,1-苯并噁嗪-2,4(1H)-二酮; 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-十七氟十一烷基)-3,1-苯并噁嗪-2,4(1H)-二酮

Database IDs

• CAS Number: 544418-04-4
• MDL Number: MFCD03788347
• PubChem SID: 24846020; 162236258
• PubChem CID: 11411015

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.5483904
• LogD (pH = 7.4): 7.5483904
• Log P: 7.5483904
• Molar Refractivity: 92.6887 cm^3
• Polarizability: 34.519733 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0%
• Empirical Formula (Hill Notation): C19H10F17NO3

DETAILS

Sigma Aldrich - 07172

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.