2-(2,4-difluorophenyl)acetaldehyde

• ChemBase ID: 249128
• Molecular Formular: C8H6F2O
• Molecular Mass: 156.1294464
• Monoisotopic Mass: 156.03867125
• SMILES: c1(cc(ccc1CC=O)F)F
• Canonical SMILES: O=CCc1ccc(cc1F)F
• InChI: InChI=1S/C8H6F2O/c9-7-2-1-6(3-4-11)8(10)5-7/h1-2,4-5H,3H2
• InChIKey: IHVSYWJHPZKJAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-difluorophenyl)acetaldehyde
• IUPAC Traditional name: 2-(2,4-difluorophenyl)acetaldehyde
• Synonyms: 2-(2,4-difluorophenyl)acetaldehyde

Database IDs

• MDL Number: MFCD02261743
• PubChem SID: 164305038
• PubChem CID: 22667328

CALCULATED PROPERTIES

• Acid pKa: 12.71057
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7377816
• LogD (pH = 7.4): 1.7377796
• Log P: 1.7377818
• Molar Refractivity: 36.873 cm^3
• Polarizability: 13.526937 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.07

Product Information

• Purity: 95%