1,1,1,3,3-pentafluorobutane

• ChemBase ID: 12052
• Molecular Formular: C4H5F5
• Molecular Mass: 148.074516
• Monoisotopic Mass: 148.03114126
• SMILES: C(CC(C)(F)F)(F)(F)F
• Canonical SMILES: CC(CC(F)(F)F)(F)F
• InChI: InChI=1S/C4H5F5/c1-3(5,6)2-4(7,8)9/h2H2,1H3
• InChIKey: WZLFPVPRZGTCKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,3,3-pentafluorobutane
• IUPAC Traditional name: hfc-365mfc
• Synonyms: 1,1,1,3,3-Pentafluorobutane; 1H,1H,1H,3H,3H-Perfluorobutane; 1,1,1,3,3-Pentafluorobutane 99%

Database IDs

• CAS Number: 406-58-6
• MDL Number: MFCD03094115
• PubChem SID: 160975359
• PubChem CID: 67884

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.9976751
• LogD (pH = 7.4): 1.9976751
• Log P: 1.9976751
• Molar Refractivity: 21.4531 cm^3
• Polarizability: 7.7761593 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 40°C
• Flash Point: 27°C
• Density: 1.27

Safety Information

• Storage Warning: GAS, FLAMMABLE; Highly Flammable/Irritant
• TSCA Listed: false

Product Information

• Purity: 99%