2,3-difluoro-4-hydroxybenzaldehyde

• ChemBase ID: 100440
• Molecular Formular: C7H4F2O2
• Molecular Mass: 158.1022664
• Monoisotopic Mass: 158.01793581
• SMILES: O=Cc1c(c(c(cc1)O)F)F
• Canonical SMILES: O=Cc1ccc(c(c1F)F)O
• InChI: InChI=1S/C7H4F2O2/c8-6-4(3-10)1-2-5(11)7(6)9/h1-3,11H
• InChIKey: KTGPDDPEVRJSFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-difluoro-4-hydroxybenzaldehyde
• IUPAC Traditional name: 2,3-difluoro-4-hydroxybenzaldehyde
• Synonyms: 2,3-Difluoro-4-hydroxybenzaldehyde; 2,3-Difluoro-4-hydroxybenzaldehyde 97%; 2,3-Difluoro-4-hydroxybenzaldehyde; 2,3-二氟-4-羟基苯甲醛

Database IDs

• CAS Number: 676500-39-3
• MDL Number: MFCD08235194
• PubChem SID: 162086308
• PubChem CID: 23107063

CALCULATED PROPERTIES

• Acid pKa: 5.616334
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4238
• LogD (pH = 7.4): 0.0652672
• Log P: 1.6675867
• Molar Refractivity: 35.0557 cm^3
• Polarizability: 12.415212 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-144°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%