2-(difluoromethoxy)-3-methylbenzaldehyde

• ChemBase ID: 247786
• Molecular Formular: C9H8F2O2
• Molecular Mass: 186.1554264
• Monoisotopic Mass: 186.04923594
• SMILES: c1(OC(F)F)c(C=O)cccc1C
• Canonical SMILES: O=Cc1cccc(c1OC(F)F)C
• InChI: InChI=1S/C9H8F2O2/c1-6-3-2-4-7(5-12)8(6)13-9(10)11/h2-5,9H,1H3
• InChIKey: CKTJQNDIMLYYDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(difluoromethoxy)-3-methylbenzaldehyde
• IUPAC Traditional name: 2-(difluoromethoxy)-3-methylbenzaldehyde
• Synonyms: 2-(difluoromethoxy)-3-methylbenzaldehyde

Database IDs

• MDL Number: MFCD22208522
• PubChem SID: 164303696
• PubChem CID: 71758303

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9682565
• LogD (pH = 7.4): 2.9682565
• Log P: 2.9682565
• Molar Refractivity: 44.1553 cm^3
• Polarizability: 16.069292 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.724

Product Information

• Purity: 95%