2-(4-fluorophenyl)acetaldehyde

• ChemBase ID: 235057
• Molecular Formular: C8H7FO
• Molecular Mass: 138.1389832
• Monoisotopic Mass: 138.04809306
• SMILES: O=CCc1ccc(F)cc1
• Canonical SMILES: O=CCc1ccc(cc1)F
• InChI: InChI=1S/C8H7FO/c9-8-3-1-7(2-4-8)5-6-10/h1-4,6H,5H2
• InChIKey: KCXZRESSSSYYCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)acetaldehyde
• IUPAC Traditional name: 2-(4-fluorophenyl)acetaldehyde
• Synonyms: 2-(4-fluorophenyl)acetaldehyde; (4-FLUORO-PHENYL)-ACETALDEHYDE

Database IDs

• CAS Number: 1736-67-0
• MDL Number: MFCD02261761
• PubChem SID: 164290967
• PubChem CID: 11126322

CALCULATED PROPERTIES

• Acid pKa: 14.60847
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5950798
• LogD (pH = 7.4): 1.5950798
• Log P: 1.5950798
• Molar Refractivity: 36.6566 cm^3
• Polarizability: 13.749949 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%; 98%