1-(heptafluoropropan-2-yl)-4-methylbenzene

• ChemBase ID: 97422
• Molecular Formular: C10H7F7
• Molecular Mass: 260.1514024
• Monoisotopic Mass: 260.04359776
• SMILES: FC(c1ccc(cc1)C)(C(F)(F)F)C(F)(F)F
• Canonical SMILES: FC(C(F)(F)F)(C(F)(F)F)c1ccc(cc1)C
• InChI: InChI=1S/C10H7F7/c1-6-2-4-7(5-3-6)8(11,9(12,13)14)10(15,16)17/h2-5H,1H3
• InChIKey: XEFRSBQTXVJYKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(heptafluoropropan-2-yl)-4-methylbenzene
• IUPAC Traditional name: 1-(heptafluoropropan-2-yl)-4-methylbenzene
• Synonyms: 4-(Heptafluoroisopropyl)toluene 97%

Database IDs

• CAS Number: 2396-26-1
• MDL Number: MFCD00041485
• PubChem SID: 162084029
• PubChem CID: 137581

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.5041375
• LogD (pH = 7.4): 4.5041375
• Log P: 4.5041375
• Molar Refractivity: 46.683 cm^3
• Polarizability: 16.625296 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 148-149°C
• Refractive Index: 1.395

Safety Information

• Storage Warning: Irritant