2,6-difluoro-4-hydroxybenzaldehyde

• ChemBase ID: 100941
• Molecular Formular: C7H4F2O2
• Molecular Mass: 158.1022664
• Monoisotopic Mass: 158.01793581
• SMILES: O=Cc1c(cc(cc1F)O)F
• Canonical SMILES: O=Cc1c(F)cc(cc1F)O
• InChI: InChI=1S/C7H4F2O2/c8-6-1-4(11)2-7(9)5(6)3-10/h1-3,11H
• InChIKey: ROAQMGJHSNIROA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluoro-4-hydroxybenzaldehyde
• IUPAC Traditional name: 2,6-difluoro-4-hydroxybenzaldehyde
• Synonyms: 3,5-Difluoro-4-formylphenol; 2,6-Difluoro-4-hydroxybenzaldehyde; 2,6-Difluoro-4-hydroxybenzaldehyde; 2,6-二氟-4-羟基苯甲醛

Database IDs

• CAS Number: 532967-21-8
• MDL Number: MFCD07772042
• PubChem SID: 162087461
• PubChem CID: 24903548

CALCULATED PROPERTIES

• Acid pKa: 5.7345185
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4701216
• LogD (pH = 7.4): 0.12536904
• Log P: 1.6675867
• Molar Refractivity: 35.0557 cm^3
• Polarizability: 12.41812 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179-182°C; 179-182°C

Safety Information

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

Product Information

• Purity: 95%; 95+%