3-(4-fluorophenyl)propanal

• ChemBase ID: 294742
• Molecular Formular: C9H9FO
• Molecular Mass: 152.1655632
• Monoisotopic Mass: 152.06374313
• SMILES: O=CCCc1ccc(F)cc1
• Canonical SMILES: O=CCCc1ccc(cc1)F
• InChI: InChI=1S/C9H9FO/c10-9-5-3-8(4-6-9)2-1-7-11/h3-7H,1-2H2
• InChIKey: QZXPSIARJQTDNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)propanal
• IUPAC Traditional name: 3-(4-fluorophenyl)propanal
• Synonyms: 3-(4-Fluorophenyl)propanal; 3-(4-FLUOROPHENYL)PROPIONALDEHYDE

Database IDs

• CAS Number: 63416-70-6
• PubChem SID: 180680273
• PubChem CID: 10197782

CALCULATED PROPERTIES

• Acid pKa: 17.474491
• 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: 15.584313 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%