2-(4-fluorophenyl)propanal

• ChemBase ID: 243678
• Molecular Formular: C9H9FO
• Molecular Mass: 152.1655632
• Monoisotopic Mass: 152.06374313
• SMILES: c1(ccc(cc1)F)C(C=O)C
• Canonical SMILES: O=CC(c1ccc(cc1)F)C
• InChI: InChI=1S/C9H9FO/c1-7(6-11)8-2-4-9(10)5-3-8/h2-7H,1H3
• InChIKey: AANCPBXTNIZNIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)propanal
• IUPAC Traditional name: 2-(4-fluorophenyl)propanal
• Synonyms: 2-(4-fluorophenyl)propanal

Database IDs

• MDL Number: MFCD11934375
• PubChem SID: 164299588
• PubChem CID: 11182703

CALCULATED PROPERTIES

• Acid pKa: 15.079247
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.138066
• LogD (pH = 7.4): 2.138066
• Log P: 2.138066
• Molar Refractivity: 41.2311 cm^3
• Polarizability: 15.582939 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.236

Product Information

• Purity: 95%