hentriacontafluorohexadecanoic acid

• ChemBase ID: 8364
• Molecular Formular: C16HF31O2
• Molecular Mass: 814.1284392
• Monoisotopic Mass: 813.94815409
• 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(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: OC(=O)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
• InChI: InChI=1S/C16HF31O2/c17-2(18,1(48)49)3(19,20)4(21,22)5(23,24)6(25,26)7(27,28)8(29,30)9(31,32)10(33,34)11(35,36)12(37,38)13(39,40)14(41,42)15(43,44)16(45,46)47/h(H,48,49)
• InChIKey: OJMBMWRMTMHMSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hentriacontafluorohexadecanoic acid
• IUPAC Traditional name: hentriacontafluorohexadecanoic acid
• Synonyms: Perfluoropalmitic acid; Perfluorohexadecanoic acid 95%; Perfluorohexadecanoic acid; Perfluorohexadecanoic acid; 全氟十六酸

Database IDs

• CAS Number: 67905-19-5
• EC Number: 267-638-1
• MDL Number: MFCD00153239
• Beilstein Number: 1811511
• PubChem SID: 160971671
• PubChem CID: 106027

CALCULATED PROPERTIES

• Acid pKa: -5.1978626
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.1885133
• LogD (pH = 7.4): 7.1885133
• Log P: 10.717981
• Molar Refractivity: 79.0059 cm^3
• Polarizability: 32.057354 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 153-156°C; 154-155°C
• Boiling Point: 211°C/100mm; 211°C/100mm

Safety Information

• Storage Warning: CORROSIVE; 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
• TSCA Listed: true; 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: 95%