2,5-difluoro-4-hydroxybenzaldehyde

• ChemBase ID: 296652
• Molecular Formular: C7H4F2O2
• Molecular Mass: 158.1022664
• Monoisotopic Mass: 158.01793581
• SMILES: c1c(c(cc(c1F)O)F)C=O
• Canonical SMILES: O=Cc1cc(F)c(cc1F)O
• InChI: InChI=1S/C7H4F2O2/c8-5-2-7(11)6(9)1-4(5)3-10/h1-3,11H
• InChIKey: FFPHRYLGIPAZBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 918523-99-6
• MDL Number: MFCD04112521
• PubChem SID: 180682183
• PubChem CID: 21966462

CALCULATED PROPERTIES

• Acid pKa: 5.4724593
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3567815
• LogD (pH = 7.4): -0.016013607
• Log P: 1.6675867
• Molar Refractivity: 35.0557 cm^3
• Polarizability: 12.417544 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-148°C

Safety Information

• Storage Warning: Air Sensitive
• 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: 99%