1,1,1,2,2,3,4,4,4-nonafluorobutane

• ChemBase ID: 12030
• Molecular Formular: C4HF9
• Molecular Mass: 220.0363688
• Monoisotopic Mass: 219.99345401
• SMILES: C(C(C(C(F)(F)F)F)(F)F)(F)(F)F
• Canonical SMILES: FC(C(C(F)(F)F)(F)F)C(F)(F)F
• InChI: InChI=1S/C4HF9/c5-1(3(8,9)10)2(6,7)4(11,12)13/h1H
• InChIKey: QXIZXTKKSIAZOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2,3,4,4,4-nonafluorobutane
• IUPAC Traditional name: 1,1,1,2,2,3,4,4,4-nonafluorobutane
• Synonyms: 2H-Nonafluorobutane; 2H-Perfluorobutane; 2H-Nonafluorobutane 97%

Database IDs

• CAS Number: 680-17-1
• MDL Number: MFCD03094114
• PubChem SID: 160975337
• PubChem CID: 2775800

CALCULATED PROPERTIES

• Acid pKa: 15.276309
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.043117
• LogD (pH = 7.4): 3.043117
• Log P: 3.043117
• Molar Refractivity: 21.8076 cm^3
• Polarizability: 8.422191 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 15°C

Safety Information

• Storage Warning: GAS; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%

DETAILS

Apollo Scientific Ltd - PC1286

Cylinder - 1/4" NPT connection