3,6-difluoro-2-hydroxybenzaldehyde

• ChemBase ID: 52988
• Molecular Formular: C7H4F2O2
• Molecular Mass: 158.1022664
• Monoisotopic Mass: 158.01793581
• SMILES: c1cc(c(c(c1F)C=O)O)F
• Canonical SMILES: O=Cc1c(F)ccc(c1O)F
• InChI: InChI=1S/C7H4F2O2/c8-5-1-2-6(9)7(11)4(5)3-10/h1-3,11H
• InChIKey: PWGMIHBQTCIAKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-difluoro-2-hydroxybenzaldehyde
• IUPAC Traditional name: 3,6-difluoro-2-hydroxybenzaldehyde
• Synonyms: 3,6-Difluoro-2-hydroxybenzaldehyde; 3,6-Difluoro-2-formylphenol; 3,6-Difluorosalicylaldehyde; 3,6-Difluoro-2-hydroxybenzaldehyde; 3,6-Difluorosalicylaldehyde; 3,6-二氟水杨醛

Database IDs

• CAS Number: 502762-92-7
• MDL Number: MFCD08275281
• PubChem SID: 162057751
• PubChem CID: 22507844

CALCULATED PROPERTIES

• Acid pKa: 6.616277
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2858953
• LogD (pH = 7.4): 1.4929528
• Log P: 2.3175867
• Molar Refractivity: 35.0557 cm^3
• Polarizability: 12.41978 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-78°C; 73-77°C

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant/Air Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 95%; 98%; 98+%