2-(1,1,2,2-tetrafluoroethoxy)benzaldehyde

• ChemBase ID: 100304
• Molecular Formular: C9H6F4O2
• Molecular Mass: 222.1363528
• Monoisotopic Mass: 222.03039231
• SMILES: O(c1c(cccc1)C=O)C(C(F)F)(F)F
• Canonical SMILES: O=Cc1ccccc1OC(C(F)F)(F)F
• InChI: InChI=1S/C9H6F4O2/c10-8(11)9(12,13)15-7-4-2-1-3-6(7)5-14/h1-5,8H
• InChIKey: XYNDDBJXUBHBOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1,2,2-tetrafluoroethoxy)benzaldehyde
• IUPAC Traditional name: 2-(1,1,2,2-tetrafluoroethoxy)benzaldehyde
• Synonyms: 2-(1,1,2,2-Tetrafluoroethoxy)benzaldehyde 95%

Database IDs

• MDL Number: MFCD00039571
• PubChem SID: 162086912
• PubChem CID: 2778814

CALCULATED PROPERTIES

• Acid pKa: 18.81154
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8425512
• LogD (pH = 7.4): 2.8425512
• Log P: 2.8425512
• Molar Refractivity: 44.2307 cm^3
• Polarizability: 15.976802 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105-107°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon