(1,1,2,3,3,3-hexafluoropropoxy)benzene

• ChemBase ID: 6509
• Molecular Formular: C9H6F6O
• Molecular Mass: 244.1337592
• Monoisotopic Mass: 244.03228413
• SMILES: c1cccc(c1)OC(C(C(F)(F)F)F)(F)F
• Canonical SMILES: FC(C(Oc1ccccc1)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H6F6O/c10-7(8(11,12)13)9(14,15)16-6-4-2-1-3-5-6/h1-5,7H
• InChIKey: UOIMAHYTZWHKGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,1,2,3,3,3-hexafluoropropoxy)benzene
• IUPAC Traditional name: (1,1,2,3,3,3-hexafluoropropoxy)benzene
• Synonyms: 1,1,2,3,3,3-Hexafluoropropoxybenzene

Database IDs

• CAS Number: 357-98-2
• MDL Number: MFCD00155854
• PubChem SID: 160969816
• PubChem CID: 2775033

CALCULATED PROPERTIES

• Acid pKa: 14.951047
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8795664
• LogD (pH = 7.4): 3.8795662
• Log P: 3.8795664
• Molar Refractivity: 42.8068 cm^3
• Polarizability: 15.742675 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 79-81°C/51mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%