3,4-difluoro-5-hydroxybenzaldehyde

• ChemBase ID: 812289
• Molecular Formular: C7H4F2O2
• Molecular Mass: 158.1022664
• Monoisotopic Mass: 158.01793581
• SMILES: c1(cc(c(c(c1)F)F)O)C=O
• Canonical SMILES: O=Cc1cc(O)c(c(c1)F)F
• InChI: InChI=1S/C7H4F2O2/c8-5-1-4(3-10)2-6(11)7(5)9/h1-3,11H
• InChIKey: AHLQVIZDRGIKHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-difluoro-5-hydroxybenzaldehyde
• IUPAC Traditional name: 3,4-difluoro-5-hydroxybenzaldehyde
• Synonyms: 4,5-DIFLUORO-3-HYDROXYBENZALDEHYDE

Database IDs

• CAS Number: 887584-91-0

CALCULATED PROPERTIES

• Acid pKa: 7.0373626
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6552769
• LogD (pH = 7.4): 1.1572664
• Log P: 1.6675867
• Molar Refractivity: 35.0557 cm^3
• Polarizability: 12.41389 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%