2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoic acid

• ChemBase ID: 8232
• Molecular Formular: C7H2F12O2
• Molecular Mass: 346.0704184
• Monoisotopic Mass: 345.98631794
• SMILES: C(C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C7H2F12O2/c8-1(9)3(10,11)5(14,15)7(18,19)6(16,17)4(12,13)2(20)21/h1H,(H,20,21)
• InChIKey: JZHDEEOTEUVLHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoic acid
• IUPAC Traditional name: 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoic acid
• Synonyms: 2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptanoic acid; 7H-Perfluoroheptanoic acid 98%; 7H-Dodecafluoroheptanoic acid

Database IDs

• CAS Number: 1546-95-8
• MDL Number: MFCD00054694
• PubChem SID: 160971539
• PubChem CID: 15243

CALCULATED PROPERTIES

• Acid pKa: -1.3553421
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.39417335
• LogD (pH = 7.4): 0.39397097
• Log P: 3.923436
• Molar Refractivity: 36.1042 cm^3
• Polarizability: 14.615938 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34°C
• Boiling Point: 175°C/42mm; 190-195°C
• Flash Point: none°C
• Density: 1.792

Safety Information

• Storage Warning: CORROSIVE; Corrosive/Harmful
• TSCA Listed: false

Product Information

• Purity: 98%