2,4-difluoro-3-hydroxybenzaldehyde

• ChemBase ID: 289557
• Molecular Formular: C7H4F2O2
• Molecular Mass: 158.1022664
• Monoisotopic Mass: 158.01793581
• SMILES: O=Cc1ccc(F)c(O)c1F
• Canonical SMILES: O=Cc1ccc(c(c1F)O)F
• InChI: InChI=1S/C7H4F2O2/c8-5-2-1-4(3-10)6(9)7(5)11/h1-3,11H
• InChIKey: NDEDPHKYSOYQOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-difluoro-3-hydroxybenzaldehyde
• IUPAC Traditional name: 2,4-difluoro-3-hydroxybenzaldehyde
• Synonyms: 2,4-Difluoro-3-hydroxybenzaldehyde

Database IDs

• CAS Number: 192927-69-8
• PubChem SID: 180675088
• PubChem CID: 593909

CALCULATED PROPERTIES

• Acid pKa: 7.1145916
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6572698
• LogD (pH = 7.4): 1.2091248
• Log P: 1.6675867
• Molar Refractivity: 35.0557 cm^3
• Polarizability: 12.417395 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%