3,5-difluoro-2-hydroxybenzaldehyde

• ChemBase ID: 93911
• Molecular Formular: C7H4F2O2
• Molecular Mass: 158.1022664
• Monoisotopic Mass: 158.01793581
• SMILES: Fc1cc(c(c(c1)F)O)C=O
• Canonical SMILES: O=Cc1cc(F)cc(c1O)F
• InChI: InChI=1S/C7H4F2O2/c8-5-1-4(3-10)7(11)6(9)2-5/h1-3,11H
• InChIKey: QGSAZWCEHUYVMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluoro-2-hydroxybenzaldehyde
• IUPAC Traditional name: 3,5-difluoro-2-hydroxybenzaldehyde
• Synonyms: 3,5-Difluorosalicylaldehyde; 3,5-Difluoro-2-hydroxybenzaldehyde 98%; 3,5-Difluorosalicylaldehyde; 3,5-二氟水杨醛

Database IDs

• CAS Number: 63954-77-8
• MDL Number: MFCD04039224
• PubChem SID: 24871031; 162080566
• PubChem CID: 2779374

CALCULATED PROPERTIES

• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 7.1779165
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3086457
• LogD (pH = 7.4): 1.8979374
• Log P: 2.3175867
• Molar Refractivity: 35.0557 cm^3
• Polarizability: 12.417942 Å^3

PROPERTIES

Physical Property

• Melting Point: 87-91 °C(lit.); 87-91°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: F2C6H2(OH)CHO

DETAILS

Sigma Aldrich - 474657

Packaging
1 g in glass bottle