3-(2-fluorophenyl)propanal

• ChemBase ID: 287562
• Molecular Formular: C9H9FO
• Molecular Mass: 152.1655632
• Monoisotopic Mass: 152.06374313
• SMILES: O=CCCc1ccccc1F
• Canonical SMILES: O=CCCc1ccccc1F
• InChI: InChI=1S/C9H9FO/c10-9-6-2-1-4-8(9)5-3-7-11/h1-2,4,6-7H,3,5H2
• InChIKey: RZURDERFVOUZFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)propanal
• IUPAC Traditional name: 3-(2-fluorophenyl)propanal
• Synonyms: 3-(2-Fluorophenyl)propionaldehyde

Database IDs

• CAS Number: 175143-93-8
• PubChem SID: 180673093
• PubChem CID: 11715206

CALCULATED PROPERTIES

• Acid pKa: 16.7631
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0396485
• LogD (pH = 7.4): 2.0396485
• Log P: 2.0396485
• Molar Refractivity: 41.2576 cm^3
• Polarizability: 15.584218 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%