2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecanoic acid

• ChemBase ID: 7777
• Molecular Formular: C11H2F20O2
• Molecular Mass: 546.100444
• Monoisotopic Mass: 545.9735437
• SMILES: C(C(C(C(C(C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(C(C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C11H2F20O2/c12-1(13)3(14,15)5(18,19)7(22,23)9(26,27)11(30,31)10(28,29)8(24,25)6(20,21)4(16,17)2(32)33/h1H,(H,32,33)
• InChIKey: MMYNPHSPRPZSSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecanoic acid
• IUPAC Traditional name: 11-eicosafluoroundecanoic acid
• Synonyms: 11H-Eicosafluoroundecanoic acid; 11H-Perfluoroundecanoic acid; 11H-Eicosafluoroundecanoic acid; 11H-Perfluoroundecanoic acid 98.5%; 11H-全氟癸酸

Database IDs

• CAS Number: 1765-48-6
• EC Number: 217-184-5
• MDL Number: MFCD00042431
• PubChem SID: 160971084
• PubChem CID: 67550

CALCULATED PROPERTIES

• Acid pKa: -5.197846
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1965394
• LogD (pH = 7.4): 3.1965392
• Log P: 6.726007
• Molar Refractivity: 54.7762 cm^3
• Polarizability: 22.279541 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 100-101°C; 102-104°C; 102-104°C
• Flash Point: >100°C(212°F)

Safety Information

• Storage Warning: Corrosive; IRRITANT
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: true; 是
• GHS Pictograms: GHS05; GHS07
• GHS Hazard statements: H314-H318-H302
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 95%; 98+%