(heptafluoropropan-2-yl)benzene

• ChemBase ID: 95460
• Molecular Formular: C9H5F7
• Molecular Mass: 246.1248224
• Monoisotopic Mass: 246.0279477
• SMILES: FC(C(c1ccccc1)(C(F)(F)F)F)(F)F
• Canonical SMILES: FC(C(F)(F)F)(C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C9H5F7/c10-7(8(11,12)13,9(14,15)16)6-4-2-1-3-5-6/h1-5H
• InChIKey: CHPJUEBSVFTIRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (heptafluoropropan-2-yl)benzene
• IUPAC Traditional name: (heptafluoropropan-2-yl)benzene
• Synonyms: Heptafluoroisopropylbenzene 98%

Database IDs

• CAS Number: 378-34-7
• MDL Number: MFCD02093306
• PubChem SID: 162082109
• PubChem CID: 581593

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.990716
• LogD (pH = 7.4): 3.990716
• Log P: 3.990716
• Molar Refractivity: 41.6418 cm^3
• Polarizability: 14.966581 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -10°C
• Boiling Point: 127-128°C
• Density: 1.488
• Refractive Index: 1.411

Safety Information

• Storage Warning: Irritant