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

• ChemBase ID: 93265
• Molecular Formular: C4HF9
• Molecular Mass: 220.0363688
• Monoisotopic Mass: 219.99345401
• SMILES: FC(F)(C(F)(F)C(C(F)F)(F)F)F
• Canonical SMILES: FC(C(C(C(F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C4HF9/c5-1(6)2(7,8)3(9,10)4(11,12)13/h1H
• InChIKey: ZQTIKDIHRRLSRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2,3,3,4,4-nonafluorobutane
• IUPAC Traditional name: 1,1,1,2,2,3,3,4,4-nonafluorobutane
• Synonyms: 1,1,1,2,2,3,3,4,4-Nonafluorobutane; 1H-Perfluorobutane 99%

Database IDs

• CAS Number: 375-17-7
• MDL Number: MFCD00272355
• PubChem SID: 162079950
• PubChem CID: 2775798

CALCULATED PROPERTIES

• Acid pKa: 19.740042
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.9942424
• LogD (pH = 7.4): 2.9942424
• Log P: 2.9942424
• Molar Refractivity: 21.3155 cm^3
• Polarizability: 8.41913 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 14°C
• Flash Point: none°C

Safety Information

• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - PC0548

Cylinder - 1/4" NPT connection