2,5-difluoro-4-methoxybenzaldehyde

• ChemBase ID: 101673
• Molecular Formular: C8H6F2O2
• Molecular Mass: 172.1288464
• Monoisotopic Mass: 172.03358587
• SMILES: c1(c(cc(c(c1)F)OC)F)C=O
• Canonical SMILES: COc1cc(F)c(cc1F)C=O
• InChI: InChI=1S/C8H6F2O2/c1-12-8-3-6(9)5(4-11)2-7(8)10/h2-4H,1H3
• InChIKey: DCGKDDVUUMOTDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-difluoro-4-methoxybenzaldehyde
• IUPAC Traditional name: 2,5-difluoro-4-methoxybenzaldehyde
• Synonyms: 2,5-Difluoro-4-methoxybenzaldehyde; 2,5-Difluoro-4-methoxybenzaldehyde; 2,5-二氟-4-甲氧基苯甲醛

Database IDs

• CAS Number: 879093-08-0
• MDL Number: MFCD06246882
• PubChem SID: 162089573
• PubChem CID: 3856938

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8134807
• LogD (pH = 7.4): 1.8134807
• Log P: 1.8134807
• Molar Refractivity: 39.538 cm^3
• Polarizability: 14.27374 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-100°C

Safety Information

• 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%