methyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate

• ChemBase ID: 95393
• Molecular Formular: C8H4F12O2
• Molecular Mass: 360.0969984
• Monoisotopic Mass: 360.00196801
• SMILES: O(C(=O)C(C(F)(C(C(F)(F)C(F)(C(F)F)F)(F)F)F)(F)F)C
• Canonical SMILES: COC(=O)C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C8H4F12O2/c1-22-3(21)5(13,14)7(17,18)8(19,20)6(15,16)4(11,12)2(9)10/h2H,1H3
• InChIKey: OJPGHRSOBKDLSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate
• IUPAC Traditional name: methyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate
• Synonyms: 7H-Perfluoroheptanoic acid methyl ester; Methyl 7H-perfluoroheptanoate 97%

Database IDs

• CAS Number: 84567-13-5
• MDL Number: MFCD00155771
• PubChem SID: 162082042
• PubChem CID: 2775471

CALCULATED PROPERTIES

• Acid pKa: 19.786774
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.06933
• LogD (pH = 7.4): 4.06933
• Log P: 4.06933
• Molar Refractivity: 40.8733 cm^3
• Polarizability: 16.370434 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant