icosafluorododecanedioic acid

• ChemBase ID: 6644
• Molecular Formular: C12H2F20O4
• Molecular Mass: 590.109944
• Monoisotopic Mass: 589.96337294
• SMILES: OC(=O)C(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)(F)F)(F)F
• Canonical SMILES: OC(=O)C(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)(F)F)(F)F
• InChI: InChI=1S/C12H2F20O4/c13-3(14,1(33)34)5(17,18)7(21,22)9(25,26)11(29,30)12(31,32)10(27,28)8(23,24)6(19,20)4(15,16)2(35)36/h(H,33,34)(H,35,36)
• InChIKey: PJXYUQMFTNTTLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: icosafluorododecanedioic acid
• IUPAC Traditional name: icosafluorododecanedioic acid
• Synonyms: Perfluoro-1,10-decanedicarboxylic acid; Perfluoro-1,10-decanedicarboxylic acid 96%

Database IDs

• CAS Number: 865-85-0
• MDL Number: MFCD00153233
• PubChem SID: 160969951
• PubChem CID: 2776058

CALCULATED PROPERTIES

• Acid pKa: -5.4989057
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.31625956
• LogD (pH = 7.4): -0.31625962
• Log P: 6.742676
• Molar Refractivity: 61.1186 cm^3
• Polarizability: 24.838657 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 172-174°C
• Boiling Point: 240°C/60mm
• Flash Point: none°C

Safety Information

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

Product Information

• Purity: 95%

DETAILS

Apollo Scientific Ltd - PC5963C

Soluble in water