4,5-difluoro-2-hydroxybenzaldehyde

• ChemBase ID: 93934
• Molecular Formular: C7H4F2O2
• Molecular Mass: 158.1022664
• Monoisotopic Mass: 158.01793581
• SMILES: O=Cc1c(cc(c(c1)F)F)O
• Canonical SMILES: O=Cc1cc(F)c(cc1O)F
• InChI: InChI=1S/C7H4F2O2/c8-5-1-4(3-10)7(11)2-6(5)9/h1-3,11H
• InChIKey: HRLWPXGNZQEUHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 199287-52-0
• MDL Number: MFCD08458005
• PubChem SID: 162080589
• PubChem CID: 15434553

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.9181554
• Log P: 2.3175867
• Molar Refractivity: 35.0557 cm^3
• Polarizability: 12.4151125 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 7.2127743
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3093193

PROPERTIES

Physical Property

• Melting Point: 66-72°C; 68-72°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: 97%; 98%