6-(difluoromethoxy)-2H-1,3-benzodioxole-5-carbaldehyde

• ChemBase ID: 279501
• Molecular Formular: C9H6F2O4
• Molecular Mass: 216.1383464
• Monoisotopic Mass: 216.02341511
• SMILES: c1(c(cc2c(c1)OCO2)C=O)OC(F)F
• Canonical SMILES: O=Cc1cc2OCOc2cc1OC(F)F
• InChI: InChI=1S/C9H6F2O4/c10-9(11)15-6-2-8-7(13-4-14-8)1-5(6)3-12/h1-3,9H,4H2
• InChIKey: CAPIEPIEIICTKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(difluoromethoxy)-2H-1,3-benzodioxole-5-carbaldehyde
• IUPAC Traditional name: 6-(difluoromethoxy)-2H-1,3-benzodioxole-5-carbaldehyde
• Synonyms: 6-(difluoromethoxy)-2H-1,3-benzodioxole-5-carbaldehyde

Database IDs

• MDL Number: MFCD16061351
• PubChem SID: 164335411
• PubChem CID: 54595303

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0780685
• LogD (pH = 7.4): 2.0780685
• Log P: 2.0780685
• Molar Refractivity: 44.881 cm^3
• Polarizability: 16.986166 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.153

Product Information

• Purity: 95%