2,3-difluoro-6-hydroxybenzaldehyde

• ChemBase ID: 93903
• Molecular Formular: C7H4F2O2
• Molecular Mass: 158.1022664
• Monoisotopic Mass: 158.01793581
• SMILES: Fc1c(c(ccc1F)O)C=O
• Canonical SMILES: O=Cc1c(O)ccc(c1F)F
• InChI: InChI=1S/C7H4F2O2/c8-5-1-2-6(11)4(3-10)7(5)9/h1-3,11H
• InChIKey: HCXZOHFGXHDGRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-difluoro-6-hydroxybenzaldehyde
• IUPAC Traditional name: 2,3-difluoro-6-hydroxybenzaldehyde
• Synonyms: 3,4-Difluoro-2-formylphenol; 2,3-Difluoro-6-hydroxybenzaldehyde; 2,3-Difluoro-6-hydroxybenzaldehyde; 5,6-Difluorosalicylaldehyde; 5,6-二氟水杨醛

Database IDs

• CAS Number: 187543-89-1
• MDL Number: MFCD08275282
• PubChem SID: 162080558
• PubChem CID: 21221031

CALCULATED PROPERTIES

• Acid pKa: 7.4334755
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3125925
• LogD (pH = 7.4): 2.0360122
• Log P: 2.3175867
• Molar Refractivity: 35.0557 cm^3
• Polarizability: 12.41701 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-57°C

Safety Information

• Storage Warning: Air Sensitive; Irritant
• 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: 97%; 98%