undecafluorocyclohexane-1-carboxylic acid

• ChemBase ID: 9120
• Molecular Formular: C7HF11O2
• Molecular Mass: 326.0640752
• Monoisotopic Mass: 325.98008969
• SMILES: C1(C(C(C(C(C1(F)F)(C(=O)O)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: OC(=O)C1(F)C(F)(F)C(F)(F)C(C(C1(F)F)(F)F)(F)F
• InChI: InChI=1S/C7HF11O2/c8-2(1(19)20)3(9,10)5(13,14)7(17,18)6(15,16)4(2,11)12/h(H,19,20)
• InChIKey: VTXSVMHCHVIRJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: undecafluorocyclohexane-1-carboxylic acid
• IUPAC Traditional name: undecafluorocyclohexane-1-carboxylic acid
• Synonyms: Undecafluorocyclohexanecarboxylic acid; Perfluorocyclohexanecarboxylic acid

Database IDs

• CAS Number: 374-88-9
• MDL Number: MFCD01075297
• PubChem SID: 160972427
• PubChem CID: 2776041

CALCULATED PROPERTIES

• Acid pKa: -0.21185084
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.05652327
• LogD (pH = 7.4): -0.059330832
• Log P: 3.4701009
• Molar Refractivity: 33.7348 cm^3
• Polarizability: 13.876373 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 168-170°C/742mm

Safety Information

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

Product Information

• Purity: 97%