2-(2-fluorophenyl)acetaldehyde

• ChemBase ID: 237883
• Molecular Formular: C8H7FO
• Molecular Mass: 138.1389832
• Monoisotopic Mass: 138.04809306
• SMILES: c1(c(CC=O)cccc1)F
• Canonical SMILES: O=CCc1ccccc1F
• InChI: InChI=1S/C8H7FO/c9-8-4-2-1-3-7(8)5-6-10/h1-4,6H,5H2
• InChIKey: NSEOYYODXJXMMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorophenyl)acetaldehyde
• IUPAC Traditional name: 2-(2-fluorophenyl)acetaldehyde
• Synonyms: 2-(2-fluorophenyl)acetaldehyde

Database IDs

• MDL Number: MFCD02261759
• PubChem SID: 164293793
• PubChem CID: 17770161

CALCULATED PROPERTIES

• Acid pKa: 13.071394
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5950798
• LogD (pH = 7.4): 1.5950788
• Log P: 1.5950798
• Molar Refractivity: 36.6566 cm^3
• Polarizability: 13.749835 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.927

Product Information

• Purity: 95%