4-ethoxy-2,3-difluorobenzaldehyde

• ChemBase ID: 99500
• Molecular Formular: C9H8F2O2
• Molecular Mass: 186.1554264
• Monoisotopic Mass: 186.04923594
• SMILES: O=Cc1c(c(c(cc1)OCC)F)F
• Canonical SMILES: CCOc1ccc(c(c1F)F)C=O
• InChI: InChI=1S/C9H8F2O2/c1-2-13-7-4-3-6(5-12)8(10)9(7)11/h3-5H,2H2,1H3
• InChIKey: DYASUFNACNHJMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-2,3-difluorobenzaldehyde
• IUPAC Traditional name: 4-ethoxy-2,3-difluorobenzaldehyde
• Synonyms: 4-Ethoxy-2,3-difluorobenzaldehyde; 4-Ethoxy-2,3-difluorobenzaldehyde, JRD; 4-乙氧基-2,3-二氟苯甲醛, JRD

Database IDs

• MDL Number: MFCD09258700
• PubChem SID: 162085765
• PubChem CID: 14495625

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1702888
• LogD (pH = 7.4): 2.1702888
• Log P: 2.1702888
• Molar Refractivity: 44.2866 cm^3
• Polarizability: 16.073875 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-73°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%