methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate

• ChemBase ID: 9477
• Molecular Formular: C10H3F17O2
• Molecular Mass: 478.1024744
• Monoisotopic Mass: 477.98615908
• SMILES: FC(C(C(C(C(C(C(C(C(=O)OC)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: COC(=O)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
• InChI: InChI=1S/C10H3F17O2/c1-29-2(28)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1H3
• InChIKey: CFNCFMKWDPDIPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
• IUPAC Traditional name: methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
• Synonyms: Perfluorononanoic acid methyl ester; Methyl perfluorononanoate; Methyl perfluorononanoate; Methyl perfluorononanoate 98%; 全氟壬酸甲酯

Database IDs

• CAS Number: 51502-45-5
• MDL Number: MFCD00153213
• Beilstein Number: 2315727
• PubChem SID: 160972784
• PubChem CID: 2775476

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.959376
• LogD (pH = 7.4): 5.959376
• Log P: 5.959376
• Molar Refractivity: 51.099 cm^3
• Polarizability: 20.360746 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 63-65°C; 63-65°C10mm
• Flash Point: >110°C; >110°C(230°F)
• Refractive Index: 1.307; 1.3070

Safety Information

• Storage Warning: Flammable; IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: 96%; 98%