henicosafluoroundecanoic acid

• ChemBase ID: 9854
• Molecular Formular: C11HF21O2
• Molecular Mass: 564.0909072
• Monoisotopic Mass: 563.96412189
• SMILES: 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)(C(F)(F)F)(F)F
• Canonical SMILES: OC(=O)C(C(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)(F)F)(F)F
• InChI: InChI=1S/C11HF21O2/c12-2(13,1(33)34)3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)32/h(H,33,34)
• InChIKey: SIDINRCMMRKXGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: henicosafluoroundecanoic acid
• IUPAC Traditional name: henicosafluoroundecanoic acid
• Synonyms: Perfluoroundecanoic acid; Henicosafluoroundecanoic acid; Perfluoroundecanoic acid 96%; Perfluoroundecanoic acid; 全氟十一酸

Database IDs

• CAS Number: 2058-94-8
• EC Number: 218-165-4
• MDL Number: MFCD00153268
• PubChem SID: 24868295; 160973161
• PubChem CID: 77222

CALCULATED PROPERTIES

• Acid pKa: -5.1979723
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6852999
• LogD (pH = 7.4): 3.6852996
• Log P: 7.2147675
• Molar Refractivity: 55.6659 cm^3
• Polarizability: 22.468233 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 83-87°C; 96-101 °C(lit.)
• Boiling Point: 155°C/95mm; 160 °C/60 mmHg(lit.)
• Flash Point: 113 °C; 113°C; 235.4 °F

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT, TOXIC
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 96%
• Linear Formula: CF3(CF2)9CO2H

DETAILS

Sigma Aldrich - 446777

Packaging
5 g in glass bottle