2,6-difluoro-3-hydroxybenzaldehyde

• ChemBase ID: 94027
• Molecular Formular: C7H4F2O2
• Molecular Mass: 158.1022664
• Monoisotopic Mass: 158.01793581
• SMILES: O=Cc1c(c(ccc1F)O)F
• Canonical SMILES: O=Cc1c(F)ccc(c1F)O
• InChI: InChI=1S/C7H4F2O2/c8-5-1-2-6(11)7(9)4(5)3-10/h1-3,11H
• InChIKey: NHGSYGIEJAONJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 152434-88-3
• MDL Number: MFCD08275284
• PubChem SID: 162080682
• PubChem CID: 594111

CALCULATED PROPERTIES

• Acid pKa: 7.8050294
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6654574
• LogD (pH = 7.4): 1.5248159
• Log P: 1.6675867
• Molar Refractivity: 35.0557 cm^3
• Polarizability: 12.418967 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-114°C; 110-114°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%