2-(difluoromethoxy)-5-methylbenzaldehyde

• ChemBase ID: 237383
• Molecular Formular: C9H8F2O2
• Molecular Mass: 186.1554264
• Monoisotopic Mass: 186.04923594
• SMILES: c1(c(OC(F)F)ccc(c1)C)C=O
• Canonical SMILES: O=Cc1cc(C)ccc1OC(F)F
• InChI: InChI=1S/C9H8F2O2/c1-6-2-3-8(13-9(10)11)7(4-6)5-12/h2-5,9H,1H3
• InChIKey: GCAPSKHMYYUTMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(difluoromethoxy)-5-methylbenzaldehyde
• IUPAC Traditional name: 2-(difluoromethoxy)-5-methylbenzaldehyde
• Synonyms: 2-(difluoromethoxy)-5-methylbenzaldehyde

Database IDs

• MDL Number: MFCD18331348
• PubChem SID: 164293293
• PubChem CID: 63324700

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: 16.067907 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%