4-(1,1,2,3,3,3-hexafluoropropoxy)benzaldehyde

• ChemBase ID: 231832
• Molecular Formular: C10H6F6O2
• Molecular Mass: 272.1438592
• Monoisotopic Mass: 272.02719875
• SMILES: C(C(C(F)(F)F)F)(Oc1ccc(C=O)cc1)(F)F
• Canonical SMILES: O=Cc1ccc(cc1)OC(C(C(F)(F)F)F)(F)F
• InChI: InChI=1S/C10H6F6O2/c11-8(9(12,13)14)10(15,16)18-7-3-1-6(5-17)2-4-7/h1-5,8H
• InChIKey: NAFDJEVVAKIWJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,1,2,3,3,3-hexafluoropropoxy)benzaldehyde
• IUPAC Traditional name: 4-(1,1,2,3,3,3-hexafluoropropoxy)benzaldehyde
• Synonyms: 4-(1,1,2,3,3,3-Hexafluoro-propoxy)-benzaldehyde

Database IDs

• MDL Number: MFCD04610439
• PubChem SID: 164287742
• PubChem CID: 3807053

CALCULATED PROPERTIES

• Acid pKa: 14.951047
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5920687
• LogD (pH = 7.4): 3.5920687
• Log P: 3.5920687
• Molar Refractivity: 49.3908 cm^3
• Polarizability: 17.718466 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.815

Product Information

• Purity: 95%