1,4-bis(heptafluoropropan-2-yl)benzene

• ChemBase ID: 94096
• Molecular Formular: C12H4F14
• Molecular Mass: 414.1378048
• Monoisotopic Mass: 414.00894521
• SMILES: FC(c1ccc(cc1)C(F)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
• Canonical SMILES: FC(C(F)(F)F)(C(F)(F)F)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)F
• InChI: InChI=1S/C12H4F14/c13-7(9(15,16)17,10(18,19)20)5-1-2-6(4-3-5)8(14,11(21,22)23)12(24,25)26/h1-4H
• InChIKey: BPGZBMINTWQDOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(heptafluoropropan-2-yl)benzene
• IUPAC Traditional name: 1,4-bis(heptafluoropropan-2-yl)benzene
• Synonyms: 1,4-Bis(heptafluoroisopropyl)benzene 97%

Database IDs

• CAS Number: 51114-12-6
• MDL Number: MFCD00041486
• PubChem SID: 162080751
• PubChem CID: 142815

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.0081863
• LogD (pH = 7.4): 6.0081863
• Log P: 6.0081863
• Molar Refractivity: 57.2256 cm^3
• Polarizability: 20.632116 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 61-62°C

Safety Information

• Storage Warning: Irritant