pentacosafluorotridecanoic acid

• ChemBase ID: 142761
• Molecular Formular: C13HF25O2
• Molecular Mass: 664.10592
• Monoisotopic Mass: 663.95773477
• SMILES: C(=O)(C(C(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)(F)F)(F)F)O
• Canonical SMILES: OC(=O)C(C(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)(F)F)(F)F
• InChI: InChI=1S/C13HF25O2/c14-2(15,1(39)40)3(16,17)4(18,19)5(20,21)6(22,23)7(24,25)8(26,27)9(28,29)10(30,31)11(32,33)12(34,35)13(36,37)38/h(H,39,40)
• InChIKey: LVDGGZAZAYHXEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentacosafluorotridecanoic acid
• IUPAC Traditional name: pentacosafluorotridecanoic acid
• Synonyms: Perfluorotridecanoic acid; 全氟十三酸

Database IDs

• CAS Number: 72629-94-8
• EC Number: 276-745-2
• MDL Number: MFCD07369784
• PubChem SID: 24884076; 162236987
• PubChem CID: 3018355

CALCULATED PROPERTIES

• Acid pKa: -5.1978626
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.086585
• LogD (pH = 7.4): 5.086585
• Log P: 8.616053
• Molar Refractivity: 65.0019 cm^3
• Polarizability: 26.303715 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 112-123 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: F3C(CF2)11CO2H

DETAILS

Sigma Aldrich - 654973

Packaging
1, 10 g in glass bottle