2,4-difluoro-6-hydroxybenzaldehyde

• ChemBase ID: 70165
• Molecular Formular: C7H4F2O2
• Molecular Mass: 158.1022664
• Monoisotopic Mass: 158.01793581
• SMILES: C(=O)c1c(cc(cc1O)F)F
• Canonical SMILES: O=Cc1c(O)cc(cc1F)F
• InChI: InChI=1S/C7H4F2O2/c8-4-1-6(9)5(3-10)7(11)2-4/h1-3,11H
• InChIKey: MIHBQNSVCKHGOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-difluoro-6-hydroxybenzaldehyde
• IUPAC Traditional name: 2,4-difluoro-6-hydroxybenzaldehyde
• Synonyms: 2,4-Difluoro-6-hydroxybenzaldehyde

Database IDs

• CAS Number: 136516-64-8
• MDL Number: MFCD03701048
• PubChem SID: 162035889
• PubChem CID: 22507919

CALCULATED PROPERTIES

• Acid pKa: 6.6245604
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2864337
• LogD (pH = 7.4): 1.4966403
• Log P: 2.3175867
• Molar Refractivity: 35.0557 cm^3
• Polarizability: 12.418459 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%