1,1,1,2,3,4,4,4-octafluorobutane

• ChemBase ID: 12047
• Molecular Formular: C4H2F8
• Molecular Mass: 202.0459056
• Monoisotopic Mass: 202.00287582
• SMILES: C(C(C(C(F)(F)F)F)F)(F)(F)F
• Canonical SMILES: FC(C(F)(F)F)C(C(F)(F)F)F
• InChI: InChI=1S/C4H2F8/c5-1(3(7,8)9)2(6)4(10,11)12/h1-2H
• InChIKey: CFSHSCBNZAKMAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,3,4,4,4-octafluorobutane
• IUPAC Traditional name: 1,1,1,2,3,4,4,4-octafluorobutane
• Synonyms: 1,1,1,2,3,4,4,4-Octafluorobutane; 1,2-Bis(trifluoromethyl)-1,2-difluoroethane; 1,1,1,2,3,4,4,4-Octafluorobutane; 2H,3H-Octafluorobutane 98%

Database IDs

• CAS Number: 75995-72-1
• MDL Number: MFCD03092909
• PubChem SID: 160975354
• PubChem CID: 2775712

CALCULATED PROPERTIES

• Acid pKa: 16.723053
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.6032312
• LogD (pH = 7.4): 2.6032312
• Log P: 2.6032312
• Molar Refractivity: 21.41 cm^3
• Polarizability: 8.231867 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 33-34°C

Safety Information

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

Product Information

• Purity: 98%

DETAILS

Apollo Scientific Ltd - PC4617

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