3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-4-(iodomethyl)oxolane

• ChemBase ID: 9797
• Molecular Formular: C14H10F17IO
• Molecular Mass: 644.1059244
• Monoisotopic Mass: 643.95049268
• SMILES: C1(C(COC1)CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CI
• Canonical SMILES: ICC1COCC1CC(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/C14H10F17IO/c15-7(16,1-5-3-33-4-6(5)2-32)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h5-6H,1-4H2
• InChIKey: QBAODHXWEYFWJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-4-(iodomethyl)oxolane
• IUPAC Traditional name: 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-4-(iodomethyl)oxolane
• Synonyms: 3-(Iodomethyl)-4-(1H,1H-perfluorononyl)-tetrahydrofuran; 3-(Iodomethyl)-4-(1H,1H-perfluorononyl)tetrahydrofuran

Database IDs

• CAS Number: 131771-31-8
• MDL Number: MFCD01320758
• PubChem SID: 160973104
• PubChem CID: 2775160

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.1644216
• LogD (pH = 7.4): 7.1644216
• Log P: 7.1644216
• Molar Refractivity: 81.0837 cm^3
• Polarizability: 31.448471 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 82-83°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

DETAILS

Apollo Scientific Ltd - PC4328

Q-Y Chen et al., J. Chem. Soc., Chem. Commun., 1986, 498