2-(3-fluorophenyl)acetaldehyde

• ChemBase ID: 813112
• Molecular Formular: C8H7FO
• Molecular Mass: 138.1389832
• Monoisotopic Mass: 138.04809306
• SMILES: C(C=O)c1cc(ccc1)F
• Canonical SMILES: O=CCc1cccc(c1)F
• InChI: InChI=1S/C8H7FO/c9-8-3-1-2-7(6-8)4-5-10/h1-3,5-6H,4H2
• InChIKey: KWRVVGCOELJXPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)acetaldehyde
• IUPAC Traditional name: 2-(3-fluorophenyl)acetaldehyde
• Synonyms: (3-FLUORO-PHENYL)-ACETALDEHYDE

Database IDs

• CAS Number: 75321-89-0

CALCULATED PROPERTIES

• Acid pKa: 14.158127
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5950798
• LogD (pH = 7.4): 1.5950797
• Log P: 1.5950798
• Molar Refractivity: 36.6566 cm^3
• Polarizability: 13.749938 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%