pentatriacontafluorooctadecanoic acid

• ChemBase ID: 98806
• Molecular Formular: C18HF35O2
• Molecular Mass: 914.143452
• Monoisotopic Mass: 913.94176697
• SMILES: O=C(C(C(C(C(F)(F)C(F)(F)C(F)(F)C(F)(C(C(C(C(F)(F)C(F)(F)C(F)(F)C(F)(C(C(F)(C(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(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)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C18HF35O2/c19-2(20,1(54)55)3(21,22)4(23,24)5(25,26)6(27,28)7(29,30)8(31,32)9(33,34)10(35,36)11(37,38)12(39,40)13(41,42)14(43,44)15(45,46)16(47,48)17(49,50)18(51,52)53/h(H,54,55)
• InChIKey: ZTSDOGSKTICNPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentatriacontafluorooctadecanoic acid
• IUPAC Traditional name: pentatriacontafluorooctadecanoic acid
• Synonyms: Perfluorostearic acid; Perfluorooctadecanoic acid 95%; Perfluorooctadecanoic acid; 全氟十八酸

Database IDs

• CAS Number: 16517-11-6
• EC Number: 240-582-5
• MDL Number: MFCD00198021
• PubChem SID: 162085171
• PubChem CID: 167547

CALCULATED PROPERTIES

• Acid pKa: -5.1978626
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 8.589799
• LogD (pH = 7.4): 8.589799
• Log P: 12.1192665
• Molar Refractivity: 88.3419 cm^3
• Polarizability: 35.893284 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 162-172°C; 164°C
• Boiling Point: 235°C/100mm; 235°C/100mm
• Flash Point: none°C

Safety Information

• Storage Warning: Corrosive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%