3,6-difluoro-2-methoxybenzaldehyde

• ChemBase ID: 94038
• Molecular Formular: C8H6F2O2
• Molecular Mass: 172.1288464
• Monoisotopic Mass: 172.03358587
• SMILES: O=Cc1c(c(ccc1F)F)OC
• Canonical SMILES: O=Cc1c(F)ccc(c1OC)F
• InChI: InChI=1S/C8H6F2O2/c1-12-8-5(4-11)6(9)2-3-7(8)10/h2-4H,1H3
• InChIKey: CRIGYCXILOWIKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-difluoro-2-methoxybenzaldehyde
• IUPAC Traditional name: 3,6-difluoro-2-methoxybenzaldehyde
• Synonyms: 3,6-Difluoro-2-methoxybenzaldehyde; 3,6-Difluoro-2-methoxybenzaldehyde; 3,6-二氟-2-甲氧基苯甲醛

Database IDs

• CAS Number: 887267-04-1
• MDL Number: MFCD08275289
• PubChem SID: 162080693
• PubChem CID: 26985039

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: 14.276066 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-45°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: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97+%