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

• ChemBase ID: 12046
• Molecular Formular: C4H2F8
• Molecular Mass: 202.0459056
• Monoisotopic Mass: 202.00287582
• SMILES: C(C(C(CF)(F)F)(F)F)(F)(F)F
• Canonical SMILES: FCC(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C4H2F8/c5-1-2(6,7)3(8,9)4(10,11)12/h1H2
• InChIKey: XALFNZSGFNPWSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 662-35-1
• MDL Number: MFCD00236695
• PubChem SID: 160975353
• PubChem CID: 2775847

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7288964
• LogD (pH = 7.4): 2.7288964
• Log P: 2.7288964
• Molar Refractivity: 21.3553 cm^3
• Polarizability: 8.229684 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -132°C
• Boiling Point: 25.1°C

Safety Information

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

Product Information

• Purity: 97%