1,1,1,3,4-pentachloro-2,2,3,4,4-pentafluorobutane

• ChemBase ID: 98343
• Molecular Formular: C4Cl5F5
• Molecular Mass: 320.299816
• Monoisotopic Mass: 317.8362795
• SMILES: ClC(C(C(C(F)(F)Cl)(Cl)F)(F)F)(Cl)Cl
• Canonical SMILES: ClC(C(C(C(Cl)(F)F)(Cl)F)(F)F)(Cl)Cl
• InChI: InChI=1S/C4Cl5F5/c5-1(10,4(9,13)14)2(11,12)3(6,7)8
• InChIKey: QXPPGHDQTVKTDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,3,4-pentachloro-2,2,3,4,4-pentafluorobutane
• IUPAC Traditional name: 1,1,1,3,4-pentachloro-2,2,3,4,4-pentafluorobutane
• Synonyms: 1,2,4,4,4-Pentachloropentafluorobutane 97%

Database IDs

• CAS Number: 375-46-2
• MDL Number: MFCD00236124
• PubChem SID: 162084784
• PubChem CID: 2775918

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.7431765
• LogD (pH = 7.4): 4.7431765
• Log P: 4.7431765
• Molar Refractivity: 46.4629 cm^3
• Polarizability: 17.721619 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 163-171°C
• Density: 1.788
• Refractive Index: 1.425

Safety Information

• Storage Warning: Irritant